EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4532264KW6
EPA CompTox	DTXSID6023369

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4532264KW6

EPA CompTox

DTXSID6023369


InChI Key	GWUSZQUVEVMBPI-UHFFFAOYSA-N
Smiles	CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)N(=O)=O
InChI	InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

InChI Key

GWUSZQUVEVMBPI-UHFFFAOYSA-N

Smiles

CN1c2ccc(cc2C(=NCC1=O)c1ccccc1)N(=O)=O

InChI

InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

Property Name	Value
Molecular Formula	C16H13N3O3
Molecular Weight	295.1
AlogP	2.41
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	75.81
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H13N3O3

Molecular Weight

295.1

AlogP

2.41

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

75.81

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	2011-67-8
NORMAN SUSDAT
FDA SRS	4532264KW6
PubChem	4496
ChemSpider	4340.0

Resources

Reference

CAS NUMBER

2011-67-8

NORMAN SUSDAT

FDA SRS

4532264KW6

PubChem

4496

ChemSpider

4340.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NIMETAZEPAM

Structure

Physicochemical Descriptors

Cross References