MMsINC Database Search


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MMsINC code: MMs03233348

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1cn(c(-c2ccccc2)c1C)-c1ccccc1

InChI:

InChI=1/C16H14N2/c1-13-16(14-8-4-2-5-9-14)18(12-17-13)15-10-6-3-7-11-15/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5324 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -4.41554	SlogP: 3.84772	Reactive groups: 0

Topological Properties
Globularity: 0.120677	Sterimol/B1: 2.89063	Sterimol/B2: 3.0712	Sterimol/B3: 3.46267
Sterimol/B4: 7.66178	Sterimol/L: 11.3939

Surface and Volume Properties
Accessible surface: 454.955	Positive charged surface: 273.393	Negative charged surface: 181.563	Volume: 244.25
Hydrophobic surface: 433.821	Hydrophilic surface: 21.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.