MMsINC Database Search


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MMsINC code: MMs02635429

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)C#N)c1ccc(cc1)C

InChI:

InChI=1/C16H14N2O2/c1-12-2-8-15(9-3-12)20-11-16(19)18-14-6-4-13(10-17)5-7-14/h2-9H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3685 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.25654	SlogP: 2.8842	Reactive groups: 0

Topological Properties
Globularity: 0.0116561	Sterimol/B1: 2.50357	Sterimol/B2: 2.64689	Sterimol/B3: 3.64244
Sterimol/B4: 4.152	Sterimol/L: 19.2089

Surface and Volume Properties
Accessible surface: 542.531	Positive charged surface: 306.661	Negative charged surface: 235.869	Volume: 262
Hydrophobic surface: 405.792	Hydrophilic surface: 136.739

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.