EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8USS3K0VDH
EPA CompTox	DTXSID0048345

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8USS3K0VDH

EPA CompTox

DTXSID0048345


InChI Key	SCEVFJUWLLRELN-UHFFFAOYSA-N
Smiles	c1cc(cc(c1)NC(=O)Nc2cccc(c2)C3=NCCN3)C4=NCCN4
InChI	InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)

InChI Key

SCEVFJUWLLRELN-UHFFFAOYSA-N

Smiles

c1cc(cc(c1)NC(=O)Nc2cccc(c2)C3=NCCN3)C4=NCCN4

InChI

InChI=1S/C19H20N6O/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)

Property Name	Value
Molecular Formula	C19H20N6O1
Molecular Weight	348.17
AlogP	2.04
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	93.4
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H20N6O1

Molecular Weight

348.17

AlogP

2.04

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

93.4

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	27885-92-3
NORMAN SUSDAT
FDA SRS	8USS3K0VDH
PubChem	21389
ChemSpider	20102.0

Resources

Reference

CAS NUMBER

27885-92-3

NORMAN SUSDAT

FDA SRS

8USS3K0VDH

PubChem

21389

ChemSpider

20102.0

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

IMIDOCARB

Structure

Physicochemical Descriptors

Cross References