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


CHEMBRIDGE-ZINC00451619

 MMsINC code: MMs00618931
Type: Neutral
Formula: C10H9ClF3N2+
SMILES:   ClC(F)C(F)(F)n1c2c([nH+]c1C)cccc2
InChI:   InChI=1/C10H8ClF3N2/c1-6-15-7-4-2-3-5-8(7)16(6)10(13,14)9(11)12/h2-5,9H,1H3/p+1/t9-/m0/s1

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)=28.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.643 g/mol  logS: -3.39549  SlogP: 3.57892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786685  Sterimol/B1: 2.49598  Sterimol/B2: 2.85666  Sterimol/B3: 3.04329
  Sterimol/B4: 7.08163  Sterimol/L: 11.417 
 
 Surface and Volume Properties
  Accessible surface: 399.125  Positive charged surface: 181.432  Negative charged surface: 217.693  Volume: 201.625
  Hydrophobic surface: 224.217  Hydrophilic surface: 174.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00618932
CHEMBRIDGE-ZINC00451619