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MMsINC code: MMs00791216

Type: Tautomer
Formula: C₁₆H₁₅NO₂

SMILES:

Oc1ccc(N\C(=C/C(=O)c2ccccc2)\C)cc1

InChI:

InChI=1/C16H15NO2/c1-12(17-14-7-9-15(18)10-8-14)11-16(19)13-5-3-2-4-6-13/h2-11,17-18H,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9904 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.49737	SlogP: 3.5908	Reactive groups: 1

Topological Properties
Globularity: 0.0859642	Sterimol/B1: 1.969	Sterimol/B2: 2.41584	Sterimol/B3: 4.78713
Sterimol/B4: 6.29348	Sterimol/L: 15.8339

Surface and Volume Properties
Accessible surface: 495.798	Positive charged surface: 280.299	Negative charged surface: 215.499	Volume: 252.375
Hydrophobic surface: 402.991	Hydrophilic surface: 92.807

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00791215
CHEMBRIDGE-ZINC04819201