MMsINC Database Search


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MMsINC code: MMs03517983

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C15H13NO2/c17-14-9-7-13(8-10-14)16-15(18)11-6-12-4-2-1-3-5-12/h1-11,17H,(H,16,18)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8269 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.49874	SlogP: 3.0441	Reactive groups: 0

Topological Properties
Globularity: 0.0958319	Sterimol/B1: 2.50675	Sterimol/B2: 3.18815	Sterimol/B3: 3.81563
Sterimol/B4: 6.93553	Sterimol/L: 13.4158

Surface and Volume Properties
Accessible surface: 474.527	Positive charged surface: 280.158	Negative charged surface: 194.368	Volume: 236
Hydrophobic surface: 398.281	Hydrophilic surface: 76.246

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

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Ions/Tautomers related molecules: no related molecules available.