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 ...

Structure

InChI Key YZOZBMFAALMDDS-UHFFFAOYSA-N
Smiles CCc1nn(C)c(c1Cl)c2oc(nn2)C(F)(F)F
InChI
InChI=1S/C9H8ClF3N4O/c1-3-4-5(10)6(17(2)16-4)7-14-15-8(18-7)9(11,12)13/h3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8ClF3N4O
Molecular Weight 280.63
AlogP 3.03
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 56.74
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rhizoctonia solani
- - - - 25-70

Cross References

Resources Reference
ChEMBL CHEMBL2270323
PubChem 10707926
ZINC ZINC34400170