EcoDrugPlus


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Free-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	AMAUJGYGRVUUJH-IZZDOVSWSA-N
Smiles	CO\N=C(/C#N)\C(=O)Nc1cc(C)on1
InChI	InChI=1S/C8H8N4O3/c1-5-3-7(12-15-5)10-8(13)6(4-9)11-14-2/h3H,1-2H3,(H,10,12,13)/b11-6+

InChI Key

AMAUJGYGRVUUJH-IZZDOVSWSA-N

Smiles

CO\N=C(/C#N)\C(=O)Nc1cc(C)on1

InChI

InChI=1S/C8H8N4O3/c1-5-3-7(12-15-5)10-8(13)6(4-9)11-14-2/h3H,1-2H3,(H,10,12,13)/b11-6+

Property Name	Value
Molecular Formula	C8H8N4O3
Molecular Weight	208.17
AlogP	0.1
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	100.51
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H8N4O3

Molecular Weight

208.17

AlogP

0.1

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

100.51

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

15.0

Resources	Reference
ChEMBL	CHEMBL2288363
PubChem	19098294
SureChEMBL	SCHEMBL9341677

Resources

Reference

ChEMBL

CHEMBL2288363

PubChem

19098294

SureChEMBL

SCHEMBL9341677

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

(E)-N-METHOXY-2-(5-METHYLISOXAZOL-3-YLAMINO)-2-OXOACETIMIDOYL CYANIDE

Structure

Physicochemical Descriptors

Cross References