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


KEYORGANICS-ZINC01384041

 MMsINC code: MMs02095040
Type: Tautomer
Formula: C15H11F4N2+
SMILES:   Fc1ccc(cc1)Cn1c2c([nH+]c1C(F)(F)F)cccc2
InChI:   InChI=1/C15H10F4N2/c16-11-7-5-10(6-8-11)9-21-13-4-2-1-3-12(13)20-14(21)15(17,18)19/h1-8H,9H2/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)=70.8688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.259 g/mol  logS: -4.62545  SlogP: 4.2395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14521  Sterimol/B1: 3.18891  Sterimol/B2: 3.29292  Sterimol/B3: 4.06462
  Sterimol/B4: 6.18008  Sterimol/L: 13.4068 
 
 Surface and Volume Properties
  Accessible surface: 460.957  Positive charged surface: 227.477  Negative charged surface: 233.48  Volume: 251.375
  Hydrophobic surface: 335.082  Hydrophilic surface: 125.875
 
 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:  
   
Parent related molecule:


MMs02095039
KEYORGANICS-ZINC01384041