EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4M2669414M
EPA CompTox	DTXSID10148745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4M2669414M

EPA CompTox

DTXSID10148745


InChI Key	KPDQZGKJTJRBGU-UHFFFAOYSA-N
Smiles	Cn1c2c(cc(C)c(C)c2)nc2c(=O)[nH]c(=O)nc12
InChI	InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)

InChI Key

KPDQZGKJTJRBGU-UHFFFAOYSA-N

Smiles

Cn1c2c(cc(C)c(C)c2)nc2c(=O)[nH]c(=O)nc12

InChI

InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)

Property Name	Value
Molecular Formula	C13H12N4O2
Molecular Weight	256.1
AlogP	1.15
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Polar Surface Area	80.9
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H12N4O2

Molecular Weight

256.1

AlogP

1.15

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Polar Surface Area

80.9

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1088-56-8
NORMAN SUSDAT
FDA SRS	4M2669414M
PubChem	66184
ChemSpider	59571.0

Resources

Reference

CAS NUMBER

1088-56-8

NORMAN SUSDAT

FDA SRS

4M2669414M

PubChem

66184

ChemSpider

59571.0

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, 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

LUMIFLAVINE

Structure

Physicochemical Descriptors

Cross References