EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4Y8BMI9YGC

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4Y8BMI9YGC


InChI Key	VSFXCKOGIDRCOK-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C#N)C(=O)N1)c2ccc3nccn3c2
InChI	InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8,12H,1H3

InChI Key

VSFXCKOGIDRCOK-UHFFFAOYSA-N

Smiles

CC1=C(C=C(C#N)C(=O)N1)c2ccc3nccn3c2

InChI

InChI=1S/C14H10N4O/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10/h2-6,8,12H,1H3

Property Name	Value
Molecular Formula	C14H10N4O1
Molecular Weight	250.09
AlogP	1.87
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	70.52
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H10N4O1

Molecular Weight

250.09

AlogP

1.87

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

70.52

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	106730-54-5
NORMAN SUSDAT
FDA SRS	4Y8BMI9YGC

Resources

Reference

CAS NUMBER

106730-54-5

NORMAN SUSDAT

FDA SRS

4Y8BMI9YGC

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...

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Last update: Monday, 3 November 2025

OLPRINONE

Structure

Physicochemical Descriptors

Cross References