EcoDrugPlus


Synonyms	BAY H 2049 BAY-H-2049 Batracylin Daniquidone NSC-320846
Status
Molecule Category	Free-form
UNII	E780TX33D2
EPA CompTox	DTXSID3057802

Synonyms

BAY H 2049

BAY-H-2049

Batracylin

Daniquidone

NSC-320846

Status

Molecule Category

Free-form

UNII

E780TX33D2

EPA CompTox

DTXSID3057802


InChI Key	SRIOCKJKFXAKHK-UHFFFAOYSA-N
Smiles	Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
InChI	InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2

InChI Key

SRIOCKJKFXAKHK-UHFFFAOYSA-N

Smiles

Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2

InChI

InChI=1S/C15H11N3O/c16-10-5-6-13-9(7-10)8-18-14(17-13)11-3-1-2-4-12(11)15(18)19/h1-7H,8,16H2

Property Name	Value
Molecular Formula	C15H11N3O
Molecular Weight	249.27
AlogP	2.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	58.69
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H11N3O

Molecular Weight

249.27

AlogP

2.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

58.69

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

19.0

Resources	Reference
ChEMBL	CHEMBL114283
DrugBank	DB12804
FDA SRS	E780TX33D2
PharmGKB	PA166119201
PubChem	71750
SureChEMBL	SCHEMBL93613
ZINC	ZINC000000003827

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PharmGKB

PubChem

SureChEMBL

ZINC

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

DANIQUIDONE

Structure

Physicochemical Descriptors

Cross References