MMsINC Database Search


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MMsINC code: MMs00487148

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

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

InChI:

InChI=1/C16H13NO/c17-12-15(13-7-3-1-4-8-13)11-16(18)14-9-5-2-6-10-14/h1-10,15H,11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3777 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -3.65301	SlogP: 3.56678	Reactive groups: 0

Topological Properties
Globularity: 0.0694142	Sterimol/B1: 3.21749	Sterimol/B2: 3.29825	Sterimol/B3: 4.54047
Sterimol/B4: 5.40093	Sterimol/L: 14.6799

Surface and Volume Properties
Accessible surface: 474.825	Positive charged surface: 236.331	Negative charged surface: 238.493	Volume: 242
Hydrophobic surface: 391.009	Hydrophilic surface: 83.816

Pharmacophoric Properties
Hydrogen bond donors: 0	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.