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


IBS-ZINC01926994

 MMsINC code: MMs01780595
Type: Neutral
Formula: C12H13F3N2
SMILES:   FC(F)(F)c1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C12H13F3N2/c1-2-3-8-17-10-7-5-4-6-9(10)16-11(17)12(13,14)15/h4-7H,2-3,8H2,1H3

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)=36.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.244 g/mol  logS: -3.63116  SlogP: 4.4331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860879  Sterimol/B1: 2.19234  Sterimol/B2: 3.35234  Sterimol/B3: 3.94348
  Sterimol/B4: 6.92636  Sterimol/L: 12.973 
 
 Surface and Volume Properties
  Accessible surface: 437.963  Positive charged surface: 228.355  Negative charged surface: 209.608  Volume: 217
  Hydrophobic surface: 296.939  Hydrophilic surface: 141.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs01780596
IBS-ZINC01926994