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PUBCHEM-ZINC06483728

 MMsINC code: MMs03760024
Type: Neutral
Formula: C8H7F3N4
SMILES:   FC(F)(F)c1nc-2nc(C)c([nH]c-2n1)C
InChI:   InChI=1/C8H7F3N4/c1-3-4(2)13-6-5(12-3)14-7(15-6)8(9,10)11/h1-2H3,(H,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.166 g/mol  logS: -3.27757  SlogP: 2.25164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309191  Sterimol/B1: 2.44167  Sterimol/B2: 2.63701  Sterimol/B3: 2.63933
  Sterimol/B4: 5.28618  Sterimol/L: 11.3865 
 
 Surface and Volume Properties
  Accessible surface: 377.662  Positive charged surface: 179.861  Negative charged surface: 197.801  Volume: 168.25
  Hydrophobic surface: 186.894  Hydrophilic surface: 190.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.