EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O9D004V63I
EPA CompTox	DTXSID0048715

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O9D004V63I

EPA CompTox

DTXSID0048715


InChI Key	KCASCYQNVLPVDP-UHFFFAOYSA-N
Smiles	NNc1c2ccccc2c(Cc2ccncc2)nn1
InChI	InChI=1S/C14H13N5/c15-17-14-12-4-2-1-3-11(12)13(18-19-14)9-10-5-7-16-8-6-10/h1-8H,9,15H2,(H,17,19)

InChI Key

KCASCYQNVLPVDP-UHFFFAOYSA-N

Smiles

NNc1c2ccccc2c(Cc2ccncc2)nn1

InChI

InChI=1S/C14H13N5/c15-17-14-12-4-2-1-3-11(12)13(18-19-14)9-10-5-7-16-8-6-10/h1-8H,9,15H2,(H,17,19)

Property Name	Value
Molecular Formula	C14H13N5
Molecular Weight	251.12
AlogP	1.32
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	79.95
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H13N5

Molecular Weight

251.12

AlogP

1.32

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

79.95

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	17692-43-2
NORMAN SUSDAT
FDA SRS	O9D004V63I
PubChem	71890
ChemSpider	64903.0

Resources

Reference

CAS NUMBER

17692-43-2

NORMAN SUSDAT

FDA SRS

O9D004V63I

PubChem

71890

ChemSpider

64903.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

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Structure

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