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 IGISUADTPSLENQ-VOTSOKGWSA-N
Smiles C1CN=C(N1)\C=C\c2ccccc2
InChI
InChI=1S/C11H12N2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7H,8-9H2,(H,12,13)/b7-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12N2
Molecular Weight 172.23
AlogP 1.58
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 24.39
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Binding affinity to I2 imidazoline binding site (unknown origin) Homo sapiens 1.82 nM
Binding affinity to I1 imidazoline binding site in Rattus norvegicus (rat) PC12 cells Rattus norvegicus 18.62 nM

Cross References

Resources Reference
ChEMBL CHEMBL275970
SureChEMBL SCHEMBL6825081