MMsINC Database Search


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MMsINC code: MMs00632808

Type: Neutral
Formula: C₁₇H₁₂N₂O

SMILES:

O(C)c1ccccc1\C=C(\C#N)/c1ccc(cc1)C#N

InChI:

InChI=1/C17H12N2O/c1-20-17-5-3-2-4-15(17)10-16(12-19)14-8-6-13(11-18)7-9-14/h2-10H,1H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.571 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -4.42043	SlogP: 3.63107	Reactive groups: 0

Topological Properties
Globularity: 0.163788	Sterimol/B1: 3.05598	Sterimol/B2: 4.47257	Sterimol/B3: 5.00148
Sterimol/B4: 6.36603	Sterimol/L: 13.5494

Surface and Volume Properties
Accessible surface: 496.481	Positive charged surface: 293.407	Negative charged surface: 203.074	Volume: 261.25
Hydrophobic surface: 338.878	Hydrophilic surface: 157.603

Pharmacophoric Properties
Hydrogen bond donors: 0	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.