MMsINC Database Search


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MMsINC code: MMs00608879

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(CC(=O)N)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7528 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -4.49113	SlogP: 2.08938	Reactive groups: 0

Topological Properties
Globularity: 0.00305231	Sterimol/B1: 2.37434	Sterimol/B2: 2.37577	Sterimol/B3: 2.49232
Sterimol/B4: 5.74457	Sterimol/L: 18.2621

Surface and Volume Properties
Accessible surface: 489.464	Positive charged surface: 254.428	Negative charged surface: 223.965	Volume: 245.875
Hydrophobic surface: 290.946	Hydrophilic surface: 198.518

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.