EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W4VMH2E80M

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W4VMH2E80M


InChI Key	IEPUTLSHGPCZOB-UHFFFAOYSA-N
Smiles	CN1Cc2cc(ccc2NC1=O)C3=NNC(=O)CC3
InChI	InChI=1S/C13H14N4O2/c1-17-7-9-6-8(2-3-10(9)14-13(17)19)11-4-5-12(18)16-15-11/h2-3,6,11H,4-5,7H2,1H3,(H,14,19)

InChI Key

IEPUTLSHGPCZOB-UHFFFAOYSA-N

Smiles

CN1Cc2cc(ccc2NC1=O)C3=NNC(=O)CC3

InChI

InChI=1S/C13H14N4O2/c1-17-7-9-6-8(2-3-10(9)14-13(17)19)11-4-5-12(18)16-15-11/h2-3,6,11H,4-5,7H2,1H3,(H,14,19)

Property Name	Value
Molecular Formula	C13H14N4O2
Molecular Weight	258.11
AlogP	2.49
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	77.62
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H14N4O2

Molecular Weight

258.11

AlogP

2.49

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

77.62

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	111786-07-3
NORMAN SUSDAT
FDA SRS	W4VMH2E80M

Resources

Reference

CAS NUMBER

111786-07-3

NORMAN SUSDAT

FDA SRS

W4VMH2E80M

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

PRINOXODAN

Structure

Physicochemical Descriptors

Cross References