EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	JC2M95KK23
EPA CompTox	DTXSID50154406

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

JC2M95KK23

EPA CompTox

DTXSID50154406


InChI Key	DCVWQAGUQFBCTF-UHFFFAOYSA-N
Smiles	CN1C(NO)=NC2=C1C=C(C=N2)C1=CC=CC=C1
InChI	InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16)

InChI Key

DCVWQAGUQFBCTF-UHFFFAOYSA-N

Smiles

CN1C(NO)=NC2=C1C=C(C=N2)C1=CC=CC=C1

InChI

InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16)

Property Name	Value
Molecular Formula	C13H12N4O
Molecular Weight	240.1
AlogP	2.44
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	62.97
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H12N4O

Molecular Weight

240.1

AlogP

2.44

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

62.97

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	124489-20-9
NORMAN SUSDAT
FDA SRS	JC2M95KK23

Resources

Reference

CAS NUMBER

124489-20-9

NORMAN SUSDAT

FDA SRS

JC2M95KK23

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

2-HYDROXYAMINO-1-METHYL-6-PHENYLIMIDAZO(4,5-B)PYRIDINE

Structure

Physicochemical Descriptors

Cross References