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NCID-ZINC01591195

 MMsINC code: MMs02245936
Type: Neutral
Formula: C8H8F3N3O3
SMILES:   FC(F)(F)C(=O)NC=1N(C)C(=O)N(C)C(=O)C=1
InChI:   InChI=1/C8H8F3N3O3/c1-13-4(12-6(16)8(9,10)11)3-5(15)14(2)7(13)17/h3H,1-2H3,(H,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.164 g/mol  logS: -1.81139  SlogP: 0.45  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058228  Sterimol/B1: 2.25492  Sterimol/B2: 2.29881  Sterimol/B3: 3.42423
  Sterimol/B4: 6.08333  Sterimol/L: 11.9727 
 
 Surface and Volume Properties
  Accessible surface: 393.685  Positive charged surface: 206.018  Negative charged surface: 187.667  Volume: 185
  Hydrophobic surface: 166.82  Hydrophilic surface: 226.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.