MMsINC Database Search


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

MMsINC code: MMs02213006

Type: Neutral
Formula: C₁₃H₉ClNO+

SMILES:

Clc1c2c([n+]3c(cc2O)cccc3)ccc1

InChI:

InChI=1/C13H8ClNO/c14-10-5-3-6-11-13(10)12(16)8-9-4-1-2-7-15(9)11/h1-8H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6368 kcal/mol

Physical Properties
Molecular Weight: 230.674 g/mol	logS: -3.64908	SlogP: 2.9375	Reactive groups: 0

Topological Properties
Globularity: 0.0039975	Sterimol/B1: 2.13314	Sterimol/B2: 2.21082	Sterimol/B3: 4.38025
Sterimol/B4: 4.88337	Sterimol/L: 12.0077

Surface and Volume Properties
Accessible surface: 403.374	Positive charged surface: 203.317	Negative charged surface: 194.521	Volume: 206.5
Hydrophobic surface: 336.601	Hydrophilic surface: 66.773

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