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


ASINEX-ZINC02508705

 MMsINC code: MMs00274092
Type: Neutral
Formula: C8H14Cl2N+
SMILES:   Cl\C(=C/C[NH2+]C\C=C(\Cl)/C)\C
InChI:   InChI=1/C8H13Cl2N/c1-7(9)3-5-11-6-4-8(2)10/h3-4,11H,5-6H2,1-2H3/p+1/b7-3-,8-4-

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)=-11.7239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.113 g/mol  logS: -2.02111  SlogP: 2.0528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902108  Sterimol/B1: 2.55497  Sterimol/B2: 3.91427  Sterimol/B3: 4.04546
  Sterimol/B4: 4.70733  Sterimol/L: 12.9284 
 
 Surface and Volume Properties
  Accessible surface: 415.855  Positive charged surface: 238.816  Negative charged surface: 177.039  Volume: 191.75
  Hydrophobic surface: 373.012  Hydrophilic surface: 42.843
 
 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:  
   

Ions/Tautomers related molecules


MMs00274093
ASINEX-ZINC02508705