MMsINC Database Search


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

MMsINC code: MMs02196608

Type: Neutral
Formula: C₁₁H₁₀N+

SMILES:

[n+]1(ccccc1)-c1ccccc1

InChI:

InChI=1/C11H10N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9081 kcal/mol

Physical Properties
Molecular Weight: 156.208 g/mol	logS: -1.82022	SlogP: 1.9633	Reactive groups: 0

Topological Properties
Globularity: 0.0306728	Sterimol/B1: 2.47104	Sterimol/B2: 2.47302	Sterimol/B3: 3.52502
Sterimol/B4: 3.52518	Sterimol/L: 12.0144

Surface and Volume Properties
Accessible surface: 358.164	Positive charged surface: 215.657	Negative charged surface: 142.507	Volume: 165.875
Hydrophobic surface: 325.938	Hydrophilic surface: 32.226

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.