MMsINC Database Search


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MMsINC code: MMs02710643

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)C#N)c1ccccc1C

InChI:

InChI=1/C16H14N2O2/c1-12-4-2-3-5-15(12)20-11-16(19)18-14-8-6-13(10-17)7-9-14/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)=81.4591 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.94309	SlogP: 2.8842	Reactive groups: 0

Topological Properties
Globularity: 0.0164732	Sterimol/B1: 2.16202	Sterimol/B2: 2.55884	Sterimol/B3: 3.13354
Sterimol/B4: 6.54826	Sterimol/L: 18.1382

Surface and Volume Properties
Accessible surface: 523.945	Positive charged surface: 297.721	Negative charged surface: 226.224	Volume: 262
Hydrophobic surface: 397.992	Hydrophilic surface: 125.953

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.