MMsINC Database Search


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

MMsINC code: MMs02656861

Type: Neutral
Formula: C₁₀H₈N₂

SMILES:

n1ccncc1-c1ccccc1

InChI:

InChI=1/C10H8N2/c1-2-4-9(5-3-1)10-8-11-6-7-12-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4521 kcal/mol

Physical Properties
Molecular Weight: 156.188 g/mol	logS: -1.26378	SlogP: 2.1436	Reactive groups: 0

Topological Properties
Globularity: 2.69439e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09959	Sterimol/B3: 3.61032
Sterimol/B4: 3.80302	Sterimol/L: 12.0501

Surface and Volume Properties
Accessible surface: 347.683	Positive charged surface: 228.644	Negative charged surface: 113.503	Volume: 160.875
Hydrophobic surface: 317.592	Hydrophilic surface: 30.091

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.