logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC00291628

 MMsINC code: MMs00602322
Type: Neutral
Formula: C14H13ClN3+
SMILES:   Clc1cc(NCn2c3c([nH+]c2)cccc3)ccc1
InChI:   InChI=1/C14H12ClN3/c15-11-4-3-5-12(8-11)16-9-18-10-17-13-6-1-2-7-14(13)18/h1-8,10,16H,9H2/p+1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=24.6511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.732 g/mol  logS: -3.70479  SlogP: 3.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093987  Sterimol/B1: 3.10152  Sterimol/B2: 3.78803  Sterimol/B3: 4.31494
  Sterimol/B4: 6.05456  Sterimol/L: 14.5422 
 
 Surface and Volume Properties
  Accessible surface: 485.538  Positive charged surface: 278.05  Negative charged surface: 207.488  Volume: 247.75
  Hydrophobic surface: 404.05  Hydrophilic surface: 81.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00602323
CHEMBRIDGE-ZINC00291628