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


KEYORGANICS-ZINC04091714

 MMsINC code: MMs02122390
Type: Neutral
Formula: C12H16F3N2+
SMILES:   FC(F)(F)c1[nH+]ccc(NC2CCCCC2)c1
InChI:   InChI=1/C12H15F3N2/c13-12(14,15)11-8-10(6-7-16-11)17-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,16,17)/p+1

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)=35.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.268 g/mol  logS: -2.57942  SlogP: 3.5756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713949  Sterimol/B1: 2.71167  Sterimol/B2: 3.08277  Sterimol/B3: 3.84622
  Sterimol/B4: 4.75865  Sterimol/L: 14.1509 
 
 Surface and Volume Properties
  Accessible surface: 450.776  Positive charged surface: 295.802  Negative charged surface: 154.974  Volume: 221.625
  Hydrophobic surface: 288.502  Hydrophilic surface: 162.274
 
 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


MMs02122391
KEYORGANICS-ZINC04091714