MMsINC Database Search


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MMsINC code: MMs00081987

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(CC(=O)Nc1cc(ccc1)C#N)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4457 kcal/mol

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

Topological Properties
Globularity: 0.0151765	Sterimol/B1: 2.68186	Sterimol/B2: 2.70191	Sterimol/B3: 4.0336
Sterimol/B4: 5.42935	Sterimol/L: 16.4083

Surface and Volume Properties
Accessible surface: 502.37	Positive charged surface: 275.697	Negative charged surface: 226.673	Volume: 244.375
Hydrophobic surface: 367.947	Hydrophilic surface: 134.423

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.