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


PUBCHEM-ZINC06013694

 MMsINC code: MMs03488198
Type: Ionized
Formula: C11H15ClN+
SMILES:   Cl\C(=C\C[NH2+]Cc1ccccc1)\C
InChI:   InChI=1/C11H14ClN/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-7,13H,8-9H2,1H3/p+1/b10-7-

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)=9.50353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.701 g/mol  logS: -2.445  SlogP: 2.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106431  Sterimol/B1: 2.67407  Sterimol/B2: 2.87324  Sterimol/B3: 4.06977
  Sterimol/B4: 4.97862  Sterimol/L: 13.3316 
 
 Surface and Volume Properties
  Accessible surface: 433.427  Positive charged surface: 262.225  Negative charged surface: 171.203  Volume: 207.5
  Hydrophobic surface: 395.011  Hydrophilic surface: 38.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   
Parent related molecule:


MMs03488197
PUBCHEM-ZINC06013694