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


CHEMSTAR-ZINC04014047

 MMsINC code: MMs01086346
Type: Tautomer
Formula: C9H11ClN2
SMILES:   Clc1cc(ccc1)/C(=N/C)/NC
InChI:   InChI=1/C9H11ClN2/c1-11-9(12-2)7-4-3-5-8(10)6-7/h3-6H,1-2H3,(H,11,12)

Download   format file 
Drug Similarity  |  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)=40.7699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.654 g/mol  logS: -2.36007  SlogP: 1.9358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108804  Sterimol/B1: 2.53566  Sterimol/B2: 3.53692  Sterimol/B3: 3.92752
  Sterimol/B4: 5.456  Sterimol/L: 11.0246 
 
 Surface and Volume Properties
  Accessible surface: 380.68  Positive charged surface: 251.441  Negative charged surface: 129.239  Volume: 177.375
  Hydrophobic surface: 349.122  Hydrophilic surface: 31.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs01086345
CHEMSTAR-ZINC04014047