MMsINC Database Search


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MMsINC code: MMs01233744

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)C#N)c1ccccc1

InChI:

InChI=1/C15H12N2O2/c16-10-12-6-8-13(9-7-12)17-15(18)11-19-14-4-2-1-3-5-14/h1-9H,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6255 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.78262	SlogP: 2.57578	Reactive groups: 0

Topological Properties
Globularity: 0.0123175	Sterimol/B1: 2.55156	Sterimol/B2: 2.56477	Sterimol/B3: 3.77299
Sterimol/B4: 3.94123	Sterimol/L: 18.255

Surface and Volume Properties
Accessible surface: 499.765	Positive charged surface: 275.272	Negative charged surface: 224.493	Volume: 244
Hydrophobic surface: 366.563	Hydrophilic surface: 133.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.