EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	ZPEXMGGSQSRPOF-PEZBUJJGSA-N
Smiles	[Ni++].C[N-]C(=O)/C(C#N)=C/1N=C(NNC(=O)c2ccccc2[O-])c3ccccc13
InChI	InChI=1S/C19H15N5O3/c1-21-18(26)14(10-20)16-11-6-2-3-7-12(11)17(22-16)23-24-19(27)13-8-4-5-9-15(13)25/h2-9,25H,1H3,(H,21,26)(H,22,23)(H,24,27)/b16-14-

InChI Key

ZPEXMGGSQSRPOF-PEZBUJJGSA-N

Smiles

[Ni++].C[N-]C(=O)/C(C#N)=C/1N=C(NNC(=O)c2ccccc2[O-])c3ccccc13

InChI

InChI=1S/C19H15N5O3/c1-21-18(26)14(10-20)16-11-6-2-3-7-12(11)17(22-16)23-24-19(27)13-8-4-5-9-15(13)25/h2-9,25H,1H3,(H,21,26)(H,22,23)(H,24,27)/b16-14-

Property Name	Value
Molecular Formula	C19H15N5O3
Molecular Weight	361.12
AlogP	2.48
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	133.59
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H15N5O3

Molecular Weight

361.12

AlogP

2.48

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

133.59

Molecular species

None

Aromatic Rings

2.0

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	85958-80-1
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

85958-80-1

NORMAN SUSDAT


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

[[3-[1-CYANO-2-(METHYLAMINO)-2-OXOETHYLIDENE]-2,3-DIHYDRO-1H-ISOINDOL-1-YLIDENE](SALICYLIC)HYDRAZIDATO(2-)]NICKEL

Structure

Physicochemical Descriptors

Cross References