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 XMQLYAZENHUIAW-UHFFFAOYSA-N
Smiles CCCc1nncn1c2ccc3nc(oc3c2)c4ccccc4
InChI
InChI=1S/C18H16N4O/c1-2-6-17-21-19-12-22(17)14-9-10-15-16(11-14)23-18(20-15)13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H16N4O
Molecular Weight 304.35
AlogP 3.81
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 56.74
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2260753
PubChem 76308411