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


AURORAFEINCHEMIE-ZINC03378501

 MMsINC code: MMs00456158
Type: Neutral
Formula: C8H10Cl2N+
SMILES:   Clc1cc(Cl)ccc1C([NH3+])C
InChI:   InChI=1/C8H9Cl2N/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3/p+1/t5-/m1/s1

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)=16.5654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.081 g/mol  logS: -2.8212  SlogP: 2.3918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992519  Sterimol/B1: 2.31847  Sterimol/B2: 2.66229  Sterimol/B3: 3.46871
  Sterimol/B4: 5.88187  Sterimol/L: 11.4029 
 
 Surface and Volume Properties
  Accessible surface: 363.506  Positive charged surface: 175.779  Negative charged surface: 187.727  Volume: 172.375
  Hydrophobic surface: 290.631  Hydrophilic surface: 72.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00456159
AURORAFEINCHEMIE-ZINC03378501