MMsINC Database Search


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MMsINC code: MMs02656768

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1cnccc1-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H12N2/c1-2-4-13(5-3-1)14-6-8-15(9-7-14)16-10-11-17-12-18-16/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0219 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -5.1093	SlogP: 3.8106	Reactive groups: 0

Topological Properties
Globularity: 3.93982e-07	Sterimol/B1: 2.09962	Sterimol/B2: 2.10145	Sterimol/B3: 3.61429
Sterimol/B4: 3.8107	Sterimol/L: 15.6279

Surface and Volume Properties
Accessible surface: 459.177	Positive charged surface: 249.67	Negative charged surface: 192.901	Volume: 239.25
Hydrophobic surface: 396.273	Hydrophilic surface: 62.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.