MMsINC Database Search


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

MMsINC code: MMs02860289

Type: Neutral
Formula: C₁₃H₁₁N

SMILES:

[nH]1c2c(c3c1cccc3)cccc2C

InChI:

InChI=1/C13H11N/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8167 kcal/mol

Physical Properties
Molecular Weight: 181.238 g/mol	logS: -3.68193	SlogP: 3.62952	Reactive groups: 0

Topological Properties
Globularity: 0.00858816	Sterimol/B1: 2.115	Sterimol/B2: 2.40355	Sterimol/B3: 2.51259
Sterimol/B4: 6.13461	Sterimol/L: 11.695

Surface and Volume Properties
Accessible surface: 389.278	Positive charged surface: 205.572	Negative charged surface: 171.236	Volume: 191
Hydrophobic surface: 373.467	Hydrophilic surface: 15.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.