MMsINC Database Search


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MMsINC code: MMs03103944

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

OC(=O)c1ccccc1N(CC#N)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.286 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.48292	SlogP: 3.04648	Reactive groups: 0

Topological Properties
Globularity: 0.307974	Sterimol/B1: 2.90125	Sterimol/B2: 3.54197	Sterimol/B3: 4.7064
Sterimol/B4: 7.02323	Sterimol/L: 12.1961

Surface and Volume Properties
Accessible surface: 451.711	Positive charged surface: 254.433	Negative charged surface: 197.277	Volume: 242.125
Hydrophobic surface: 323.07	Hydrophilic surface: 128.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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.