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 NVJYZVAOTHYTLR-UHFFFAOYSA-N
Smiles COc1ccc2c(c1)cc(c3nc4cc(C)ccc4[nH]3)c5nnnn25
InChI
InChI=1S/C18H14N6O/c1-10-3-5-14-15(7-10)20-17(19-14)13-9-11-8-12(25-2)4-6-16(11)24-18(13)21-22-23-24/h3-9H,1-2H3,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H14N6O
Molecular Weight 330.34
AlogP 2.87
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 80.99
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2234799