MMsINC Database Search


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MMsINC code: MMs00137253

Type: Neutral
Formula: C₁₆H₁₄N₂

SMILES:

n1c2c(n(c1)C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C16H14N2/c1-2-7-14(8-3-1)9-6-12-18-13-17-15-10-4-5-11-16(15)18/h1-11,13H,12H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7071 kcal/mol

Physical Properties
Molecular Weight: 234.302 g/mol	logS: -3.97231	SlogP: 4.0161	Reactive groups: 0

Topological Properties
Globularity: 0.0726818	Sterimol/B1: 2.97664	Sterimol/B2: 3.10555	Sterimol/B3: 4.13058
Sterimol/B4: 5.75102	Sterimol/L: 14.8227

Surface and Volume Properties
Accessible surface: 486.857	Positive charged surface: 280.48	Negative charged surface: 206.377	Volume: 247.125
Hydrophobic surface: 440.716	Hydrophilic surface: 46.141

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.