MMsINC Database Search


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MMsINC code: MMs01898903

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C(\C=C\c1[nH]ccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H14N2O2/c1-11(18)17-14-6-4-12(5-7-14)15(19)9-8-13-3-2-10-16-13/h2-10,16H,1H3,(H,17,18)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3931 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -2.7691	SlogP: 2.8692	Reactive groups: 1

Topological Properties
Globularity: 0.00579681	Sterimol/B1: 2.43426	Sterimol/B2: 2.55987	Sterimol/B3: 3.04754
Sterimol/B4: 6.21884	Sterimol/L: 17.263

Surface and Volume Properties
Accessible surface: 503.808	Positive charged surface: 264.246	Negative charged surface: 239.562	Volume: 250.5
Hydrophobic surface: 374.594	Hydrophilic surface: 129.214

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.