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MAYBRIDGE-ZINC00165239

 MMsINC code: MMs02144954
Type: Neutral
Formula: C8H6F3N3O
SMILES:   FC(F)(F)C=1Nc2n(nc(c2)C)C(=O)C=1
InChI:   InChI=1/C8H6F3N3O/c1-4-2-6-12-5(8(9,10)11)3-7(15)14(6)13-4/h2-3,12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.15 g/mol  logS: -2.32655  SlogP: 2.12332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256944  Sterimol/B1: 2.63717  Sterimol/B2: 2.63916  Sterimol/B3: 3.38407
  Sterimol/B4: 4.86266  Sterimol/L: 11.8352 
 
 Surface and Volume Properties
  Accessible surface: 370.017  Positive charged surface: 139.406  Negative charged surface: 230.611  Volume: 163
  Hydrophobic surface: 177.541  Hydrophilic surface: 192.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.