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


ENAMINE-ZINC03888542

 MMsINC code: MMs01529603
Type: Neutral
Formula: C10H10ClN2+
SMILES:   ClCc1ccc(-n2cc[nH+]c2)cc1
InChI:   InChI=1/C10H9ClN2/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13/h1-6,8H,7H2/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)=41.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.657 g/mol  logS: -2.42142  SlogP: 2.2966  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0164102  Sterimol/B1: 2.097  Sterimol/B2: 2.4605  Sterimol/B3: 3.71645
  Sterimol/B4: 4.84868  Sterimol/L: 13.0399 
 
 Surface and Volume Properties
  Accessible surface: 390.573  Positive charged surface: 258.437  Negative charged surface: 132.136  Volume: 187.375
  Hydrophobic surface: 200.462  Hydrophilic surface: 190.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01529604
ENAMINE-ZINC03888542