MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03923959

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

N(=Nc1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H12N2/c1-2-9-14(10-3-1)17-18-16-12-6-8-13-7-4-5-11-15(13)16/h1-12H/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.822 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -5.15556	SlogP: 5.2552	Reactive groups: 0

Topological Properties
Globularity: 0.104689	Sterimol/B1: 2.27249	Sterimol/B2: 3.57018	Sterimol/B3: 4.58301
Sterimol/B4: 4.87132	Sterimol/L: 13.6324

Surface and Volume Properties
Accessible surface: 439.423	Positive charged surface: 219.258	Negative charged surface: 212.741	Volume: 232.375
Hydrophobic surface: 439.423	Hydrophilic surface: 0

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.