MMsINC Database Search


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MMsINC code: MMs01446964

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(C(C(=O)Nc1ccccc1)C)c1ccccc1C#N

InChI:

InChI=1/C16H14N2O2/c1-12(16(19)18-14-8-3-2-4-9-14)20-15-10-6-5-7-13(15)11-17/h2-10,12H,1H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6784 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.10983	SlogP: 2.96428	Reactive groups: 0

Topological Properties
Globularity: 0.0476135	Sterimol/B1: 2.25792	Sterimol/B2: 2.49799	Sterimol/B3: 4.3269
Sterimol/B4: 7.13184	Sterimol/L: 16.0236

Surface and Volume Properties
Accessible surface: 520.419	Positive charged surface: 283.284	Negative charged surface: 237.134	Volume: 262.75
Hydrophobic surface: 388.534	Hydrophilic surface: 131.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.