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 UYXYLLOXQKKBRY-UHFFFAOYSA-N
Smiles Cc1c(Br)cccc1c2oc(CN3CCC(CC3)n4nc5ccccc5n4)nn2
InChI
InChI=1S/C21H21BrN6O/c1-14-16(5-4-6-17(14)22)21-24-23-20(29-21)13-27-11-9-15(10-12-27)28-25-18-7-2-3-8-19(18)26-28/h2-8,15H,9-13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21BrN6O
Molecular Weight 453.34
AlogP 4.02
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 72.87
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2296613
PubChem 76324040