MMsINC Database Search


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MMsINC code: MMs00020876

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC#N

InChI:

InChI=1/C15H13NO/c16-11-10-13-6-8-15(9-7-13)17-12-14-4-2-1-3-5-14/h1-9H,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8741 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.61556	SlogP: 3.59805	Reactive groups: 0

Topological Properties
Globularity: 0.070174	Sterimol/B1: 3.54234	Sterimol/B2: 3.56915	Sterimol/B3: 3.85438
Sterimol/B4: 3.98414	Sterimol/L: 15.9683

Surface and Volume Properties
Accessible surface: 479.76	Positive charged surface: 267.823	Negative charged surface: 211.937	Volume: 232.5
Hydrophobic surface: 392.994	Hydrophilic surface: 86.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.