MMsINC Database Search


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

MMsINC code: MMs00006118

Type: Neutral
Formula: C₁₂H₈N₂

SMILES:

n1c2c(ccc3c2nccc3)ccc1

InChI:

InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9025 kcal/mol

Physical Properties
Molecular Weight: 180.21 g/mol	logS: -2.56196	SlogP: 2.783	Reactive groups: 0

Topological Properties
Globularity: 1.54256e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09915	Sterimol/B3: 3.61232
Sterimol/B4: 4.82952	Sterimol/L: 12.062

Surface and Volume Properties
Accessible surface: 369.215	Positive charged surface: 227.939	Negative charged surface: 130.205	Volume: 178.5
Hydrophobic surface: 330.942	Hydrophilic surface: 38.273

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.