MMsINC Database Search


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

MMsINC code: MMs02858449

Type: Neutral
Formula: C₁₃H₁₂N+

SMILES:

[n+]1(ccccc1)C(=C)c1ccccc1

InChI:

InChI=1/C13H12N/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.345 kcal/mol

Physical Properties
Molecular Weight: 182.246 g/mol	logS: -2.32604	SlogP: 2.31039	Reactive groups: 0

Topological Properties
Globularity: 0.21177	Sterimol/B1: 2.097	Sterimol/B2: 3.27312	Sterimol/B3: 3.93723
Sterimol/B4: 5.75354	Sterimol/L: 12.0669

Surface and Volume Properties
Accessible surface: 404.741	Positive charged surface: 241.708	Negative charged surface: 163.033	Volume: 201
Hydrophobic surface: 356.407	Hydrophilic surface: 48.334

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.