EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V4PW0S7ZP7

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V4PW0S7ZP7


InChI Key	ZGEGOFCLSWVVKG-UHFFFAOYSA-N
Smiles	CC(C)N1C(=O)c2n(cnc2c3noc(n3)C4CC4)c5ccccc15
InChI	InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3

InChI Key

ZGEGOFCLSWVVKG-UHFFFAOYSA-N

Smiles

CC(C)N1C(=O)c2n(cnc2c3noc(n3)C4CC4)c5ccccc15

InChI

InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3

Property Name	Value
Molecular Formula	C18H17N5O2
Molecular Weight	335.14
AlogP	3.16
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	3.0
Polar Surface Area	78.22
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H17N5O2

Molecular Weight

335.14

AlogP

3.16

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

3.0

Polar Surface Area

78.22

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	124423-84-3
NORMAN SUSDAT
FDA SRS	V4PW0S7ZP7

Resources

Reference

CAS NUMBER

124423-84-3

NORMAN SUSDAT

FDA SRS

V4PW0S7ZP7

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

PANADIPLON

Structure

Physicochemical Descriptors

Cross References