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


NCID-ZINC04715295

 MMsINC code: MMs02396265
Type: Neutral
Formula: C7H6F3N5
SMILES:   FC(F)(F)c1nc(NC)c2c([nH]nc2)n1
InChI:   InChI=1/C7H6F3N5/c1-11-4-3-2-12-15-5(3)14-6(13-4)7(8,9)10/h2H,1H3,(H2,11,12,13,14,15)

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)=58.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.154 g/mol  logS: -2.33105  SlogP: 1.7249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046186  Sterimol/B1: 2.42867  Sterimol/B2: 2.77029  Sterimol/B3: 4.89543
  Sterimol/B4: 4.95479  Sterimol/L: 10.3991 
 
 Surface and Volume Properties
  Accessible surface: 372.55  Positive charged surface: 220.863  Negative charged surface: 145.436  Volume: 162.5
  Hydrophobic surface: 151.019  Hydrophilic surface: 221.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.