EcoDrugPlus


Synonyms	HTS-09836 NB001 Nb-001
Status
Molecule Category	UNKNOWN
UNII	J89QT81NBQ
EPA CompTox	DTXSID30384648

Synonyms

HTS-09836

NB001

Nb-001

Status

Molecule Category

UNKNOWN

UNII

J89QT81NBQ

EPA CompTox

DTXSID30384648


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


InChI Key	CVPTTZZCRDVGSU-UHFFFAOYSA-N
Smiles	Nc1ncnc2c1ncn2CCNCCCCCO
InChI	InChI=1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)

InChI Key

CVPTTZZCRDVGSU-UHFFFAOYSA-N

Smiles

Nc1ncnc2c1ncn2CCNCCCCCO

InChI

InChI=1S/C12H20N6O/c13-11-10-12(16-8-15-11)18(9-17-10)6-5-14-4-2-1-3-7-19/h8-9,14,19H,1-7H2,(H2,13,15,16)

Property Name	Value
Molecular Formula	C12H20N6O
Molecular Weight	264.33
AlogP	0.16
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	101.88
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H20N6O

Molecular Weight

264.33

AlogP

0.16

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

101.88

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

19.0

Resources	Reference
ChEMBL	CHEMBL4297305
DrugBank	DB12716
FDA SRS	J89QT81NBQ
PubChem	2815031
SureChEMBL	SCHEMBL13697544
ZINC	ZINC000004334664

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

ZINC


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).

NB-001

Structure

Physicochemical Descriptors

Cross References