MMsINC Database Search


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

MMsINC code: MMs03263678

Type: Neutral
Formula: C₁₀H₁₁N₂+

SMILES:

[n+]1(-n2cccc2)ccccc1C

InChI:

InChI=1/C10H11N2/c1-10-6-2-3-9-12(10)11-7-4-5-8-11/h2-9H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7756 kcal/mol

Physical Properties
Molecular Weight: 159.212 g/mol	logS: -0.55324	SlogP: 1.39542	Reactive groups: 0

Topological Properties
Globularity: 0.0914301	Sterimol/B1: 2.17451	Sterimol/B2: 2.52818	Sterimol/B3: 3.45119
Sterimol/B4: 6.02093	Sterimol/L: 11.1487

Surface and Volume Properties
Accessible surface: 355.829	Positive charged surface: 212.929	Negative charged surface: 142.899	Volume: 170.75
Hydrophobic surface: 310.546	Hydrophilic surface: 45.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.