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 WHSAOXFDGUYFEG-UHFFFAOYSA-N
Smiles CCOC1Sc2nncn2N=C1c3ccccc3
InChI
InChI=1S/C12H12N4OS/c1-2-17-11-10(9-6-4-3-5-7-9)15-16-8-13-14-12(16)18-11/h3-8,11H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N4OS
Molecular Weight 260.31
AlogP 2.43
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 77.6
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0

Cross References

Resources Reference
ChEMBL CHEMBL2235463
PubChem 76322503