EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0751ZOW7OR
EPA CompTox	DTXSID0020739

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0751ZOW7OR

EPA CompTox

DTXSID0020739


InChI Key	PHNKMFWKWBFCNF-UHFFFAOYSA-N
Smiles	CC1(C)C(=O)Nc2ccc(cc12)C3=NNC(=O)CC3
InChI	InChI=1S/C14H15N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-4,7,10H,5-6H2,1-2H3,(H,15,19)

InChI Key

PHNKMFWKWBFCNF-UHFFFAOYSA-N

Smiles

CC1(C)C(=O)Nc2ccc(cc12)C3=NNC(=O)CC3

InChI

InChI=1S/C14H15N3O2/c1-14(2)9-7-8(3-4-11(9)15-13(14)19)10-5-6-12(18)17-16-10/h3-4,7,10H,5-6H2,1-2H3,(H,15,19)

Property Name	Value
Molecular Formula	C14H15N3O2
Molecular Weight	257.12
AlogP	3.38
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	74.38
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H15N3O2

Molecular Weight

257.12

AlogP

3.38

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

74.38

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	100643-96-7
NORMAN SUSDAT
FDA SRS	0751ZOW7OR

Resources

Reference

CAS NUMBER

100643-96-7

NORMAN SUSDAT

FDA SRS

0751ZOW7OR

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

INDOLIDAN

Structure

Physicochemical Descriptors

Cross References