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 HHLLBQFJGZPQJU-UHFFFAOYSA-N
Smiles COC1Sc2nncn2N=C1c3ccccc3
InChI
InChI=1S/C11H10N4OS/c1-16-10-9(8-5-3-2-4-6-8)14-15-7-12-13-11(15)17-10/h2-7,10H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10N4OS
Molecular Weight 246.29
AlogP 2.08
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 77.6
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL2235473
PubChem 76318855