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 ZTAKIDYMJGVYCJ-UHFFFAOYSA-N
Smiles CN(C)c1ncnc2c1nc(Cl)n2Cc3cccc(N)c3
InChI
InChI=1S/C14H15ClN6/c1-20(2)12-11-13(18-8-17-12)21(14(15)19-11)7-9-4-3-5-10(16)6-9/h3-6,8H,7,16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H15ClN6
Molecular Weight 302.76
AlogP 2.39
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 72.86
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Binding affinity to Rattus norvegicus (rat) brain GABA-A receptor benzodiazepine site Rattus norvegicus 190.55 nM

Cross References

Resources Reference
ChEMBL CHEMBL293203
PubChem 44303594