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 UMUMYWDYAGYJBI-UHFFFAOYSA-N
Smiles o1c(nc2ccc(cc12)n3cnnc3c4ccccc4)c5ccccc5
InChI
InChI=1S/C21H14N4O/c1-3-7-15(8-4-1)20-24-22-14-25(20)17-11-12-18-19(13-17)26-21(23-18)16-9-5-2-6-10-16/h1-14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14N4O
Molecular Weight 338.36
AlogP 4.35
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 56.74
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2260757
PubChem 76308412