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CHEMDIV-ZINC00092788

 MMsINC code: MMs00832116
Type: Neutral
Formula: C12H11F6N5
SMILES:   FC(F)(F)c1n(nc(c1)C(F)(F)F)-c1nc(nc(C)c1CC)N
InChI:   InChI=1/C12H11F6N5/c1-3-6-5(2)20-10(19)21-9(6)23-8(12(16,17)18)4-7(22-23)11(13,14)15/h4H,3H2,1-2H3,(H2,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.243 g/mol  logS: -4.48355  SlogP: 3.77589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163418  Sterimol/B1: 2.24608  Sterimol/B2: 2.45923  Sterimol/B3: 5.28132
  Sterimol/B4: 7.31538  Sterimol/L: 12.6338 
 
 Surface and Volume Properties
  Accessible surface: 487.501  Positive charged surface: 205.459  Negative charged surface: 282.042  Volume: 252
  Hydrophobic surface: 168.859  Hydrophilic surface: 318.642
 
 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.