MMsINC Database Search


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MMsINC code: MMs00063052

Type: Neutral
Formula: C₁₉H₁₄N₂O

SMILES:

O(C)c1nc(cc(-c2ccccc2)c1C#N)-c1ccccc1

InChI:

InChI=1/C19H14N2O/c1-22-19-17(13-20)16(14-8-4-2-5-9-14)12-18(21-19)15-10-6-3-7-11-15/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4291 kcal/mol

Physical Properties
Molecular Weight: 286.334 g/mol	logS: -5.66087	SlogP: 4.29588	Reactive groups: 0

Topological Properties
Globularity: 0.0370769	Sterimol/B1: 2.57221	Sterimol/B2: 2.82275	Sterimol/B3: 3.28831
Sterimol/B4: 9.50464	Sterimol/L: 14.8211

Surface and Volume Properties
Accessible surface: 537.275	Positive charged surface: 300.781	Negative charged surface: 225.483	Volume: 289.625
Hydrophobic surface: 454.537	Hydrophilic surface: 82.738

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.