EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XCA050IPGB
EPA CompTox	DTXSID70147512

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XCA050IPGB

EPA CompTox

DTXSID70147512


InChI Key	MEBYKPLMXIRYRQ-UHFFFAOYSA-N
Smiles	CCc1c(C)n2cc(nc2nc1OC)c3noc(C)n3
InChI	InChI=1S/C13H15N5O2/c1-5-9-7(2)18-6-10(11-14-8(3)20-17-11)15-13(18)16-12(9)19-4/h6H,5H2,1-4H3

InChI Key

MEBYKPLMXIRYRQ-UHFFFAOYSA-N

Smiles

CCc1c(C)n2cc(nc2nc1OC)c3noc(C)n3

InChI

InChI=1S/C13H15N5O2/c1-5-9-7(2)18-6-10(11-14-8(3)20-17-11)15-13(18)16-12(9)19-4/h6H,5H2,1-4H3

Property Name	Value
Molecular Formula	C13H15N5O2
Molecular Weight	273.12
AlogP	1.97
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	3.0
Polar Surface Area	78.34
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H15N5O2

Molecular Weight

273.12

AlogP

1.97

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

3.0

Polar Surface Area

78.34

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	106100-65-6
NORMAN SUSDAT
FDA SRS	XCA050IPGB

Resources

Reference

CAS NUMBER

106100-65-6

NORMAN SUSDAT

FDA SRS

XCA050IPGB

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

FASIPLON

Structure

Physicochemical Descriptors

Cross References