9-METHYL-8-OXA-10,12-DIAZA-TRICYCLO[7.3.1.02,7]TRIDECA-2,4,6-TRIEN-11-YLIDENE CYANAMIDE

/static/temp/default.svg Search structure
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 FYHPSEVPZYGTOI-UHFFFAOYSA-N
Smiles CC12CC(N\C(=N\C#N)\N1)c3ccccc3O2
InChI
InChI=1S/C12H12N4O/c1-12-6-9(15-11(16-12)14-7-13)8-4-2-3-5-10(8)17-12/h2-5,9H,6H2,1H3,(H2,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N4O
Molecular Weight 228.25
AlogP 1.19
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Polar Surface Area 69.44
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 17.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Diabrotica undecimpunctata
- - - - 50

Cross References

Resources Reference
ChEMBL CHEMBL2252043
PubChem 14147568
CONTENTS