MMsINC Database Search


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MMsINC code: MMs01898919

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C(\C=C\c1[nH]ccc1)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C15H14N2O2/c1-11(18)17-14-5-2-4-12(10-14)15(19)8-7-13-6-3-9-16-13/h2-10,16H,1H3,(H,17,18)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1247 kcal/mol

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

Topological Properties
Globularity: 0.00597715	Sterimol/B1: 2.54832	Sterimol/B2: 2.56505	Sterimol/B3: 2.59
Sterimol/B4: 6.51259	Sterimol/L: 17.2009

Surface and Volume Properties
Accessible surface: 507.671	Positive charged surface: 266.941	Negative charged surface: 240.73	Volume: 249.625
Hydrophobic surface: 374.53	Hydrophilic surface: 133.141

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.