MMsINC Database Search


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MMsINC code: MMs01389381

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccccc1)CC#N

InChI:

InChI=1/C16H12N2O3/c17-10-11-21-16(20)13-8-4-5-9-14(13)18-15(19)12-6-2-1-3-7-12/h1-9H,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8444 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -4.11397	SlogP: 2.61928	Reactive groups: 0

Topological Properties
Globularity: 0.0225697	Sterimol/B1: 2.59499	Sterimol/B2: 2.67639	Sterimol/B3: 4.49201
Sterimol/B4: 7.25653	Sterimol/L: 15.1145

Surface and Volume Properties
Accessible surface: 517.058	Positive charged surface: 286.955	Negative charged surface: 230.102	Volume: 264.5
Hydrophobic surface: 365.429	Hydrophilic surface: 151.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.