EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1XKW2888RV
EPA CompTox	DTXSID10879360

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1XKW2888RV

EPA CompTox

DTXSID10879360


InChI Key	XAFOTXWPFVZQAZ-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)c1nc2c([nH]1)cc(N)cc2
InChI	InChI=1S/C13H12N4/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2,(H,16,17)

InChI Key

XAFOTXWPFVZQAZ-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)c1nc2c([nH]1)cc(N)cc2

InChI

InChI=1S/C13H12N4/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2,(H,16,17)

Property Name	Value
Molecular Formula	C13H12N4
Molecular Weight	224.11
AlogP	2.39
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	80.72
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H12N4

Molecular Weight

224.11

AlogP

2.39

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

80.72

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	103748-25-0
NORMAN SUSDAT
FDA SRS	1XKW2888RV
PubChem	24260
ChemSpider	22682.0

Resources

Reference

CAS NUMBER

103748-25-0

NORMAN SUSDAT

FDA SRS

1XKW2888RV

PubChem

24260

ChemSpider

22682.0

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...

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Last update: Monday, 3 November 2025

1H-BENZIMIDAZOL-5-AMINE, 2-(4-AMINOPHENYL)-

Structure

Physicochemical Descriptors

Cross References