N'-(3-METHOXYBENZYLIDENE)-2-(METHYLAMINO)NICOTINOHYDRAZIDE

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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 QTOFBALUSHBSNA-VCHYOVAHSA-N
Smiles CNc1ncccc1C(=O)N\N=C\c2cccc(OC)c2
InChI
InChI=1S/C15H16N4O2/c1-16-14-13(7-4-8-17-14)15(20)19-18-10-11-5-3-6-12(9-11)21-2/h3-10H,1-2H3,(H,16,17)(H,19,20)/b18-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16N4O2
Molecular Weight 284.31
AlogP 1.86
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 75.61
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 42.25-64.63

Cross References

Resources Reference
ChEMBL CHEMBL2298268
PubChem 76324195
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