EcoDrugPlus


Synonyms	Np-g2-044
Status
Molecule Category	Free-form
UNII	1ER2O3UZ4W

Synonyms

Np-g2-044

Status

Molecule Category

Free-form

UNII

1ER2O3UZ4W


InChI Key	XLLRLAABUFOJPC-UHFFFAOYSA-N
Smiles	Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12
InChI	InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28)

InChI Key

XLLRLAABUFOJPC-UHFFFAOYSA-N

Smiles

Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12

InChI

InChI=1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28)

Property Name	Value
Molecular Formula	C21H16F3N3O2
Molecular Weight	399.37
AlogP	5.26
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	60.06
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H16F3N3O2

Molecular Weight

399.37

AlogP

5.26

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

60.06

Molecular species

NEUTRAL

Aromatic Rings

4.0

Heavy Atoms

29.0

Resources	Reference
ChEMBL	CHEMBL4297473
DrugBank	DB14995
FDA SRS	1ER2O3UZ4W
PubChem	91844684
SureChEMBL	SCHEMBL17038863

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL

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

NP-G2-044

Structure

Physicochemical Descriptors

Cross References