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IBS-ZINC05307667

 MMsINC code: MMs01937954
Type: Neutral
Formula: C12H11F3N6
SMILES:   FC(F)(F)c1nc2n(n1)C(n1nc(cc1C)C)=CC(=N2)C
InChI:   InChI=1/C12H11F3N6/c1-6-5-9(20-8(3)4-7(2)18-20)21-11(16-6)17-10(19-21)12(13,14)15/h4-5H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.256 g/mol  logS: -3.35784  SlogP: 2.69173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156936  Sterimol/B1: 2.53743  Sterimol/B2: 4.94211  Sterimol/B3: 5.24864
  Sterimol/B4: 6.72685  Sterimol/L: 11.8836 
 
 Surface and Volume Properties
  Accessible surface: 500.883  Positive charged surface: 237.758  Negative charged surface: 263.126  Volume: 243.75
  Hydrophobic surface: 296.654  Hydrophilic surface: 204.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.