MMsINC Database Search


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MMsINC code: MMs00794676

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(Cc1ccccc1C)c1ccc(cc1)C#N

InChI:

InChI=1/C15H13NO/c1-12-4-2-3-5-14(12)11-17-15-8-6-13(10-16)7-9-15/h2-9H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.262 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -4.02801	SlogP: 3.7121	Reactive groups: 0

Topological Properties
Globularity: 0.00881776	Sterimol/B1: 2.00243	Sterimol/B2: 2.37702	Sterimol/B3: 2.51226
Sterimol/B4: 6.7486	Sterimol/L: 15.9208

Surface and Volume Properties
Accessible surface: 464.195	Positive charged surface: 248.216	Negative charged surface: 215.978	Volume: 232.25
Hydrophobic surface: 381.978	Hydrophilic surface: 82.217

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.