MMsINC Database Search


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MMsINC code: MMs02548313

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(Cc1cc(ccc1)CC#N)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4624 kcal/mol

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

Topological Properties
Globularity: 0.0913024	Sterimol/B1: 3.56365	Sterimol/B2: 3.79034	Sterimol/B3: 3.86733
Sterimol/B4: 5.03399	Sterimol/L: 15.028

Surface and Volume Properties
Accessible surface: 484.378	Positive charged surface: 267.044	Negative charged surface: 217.334	Volume: 232.5
Hydrophobic surface: 396.97	Hydrophilic surface: 87.408

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.