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PUBCHEM-ZINC03043147

 MMsINC code: MMs02984962
Type: Neutral
Formula: C13H12F6N6O2
SMILES:   FC(F)(F)COc1nc(nc(OCC(F)(F)F)n1)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C13H12F6N6O2/c1-6-3-7(2)21-8(20-6)22-9-23-10(26-4-12(14,15)16)25-11(24-9)27-5-13(17,18)19/h3H,4-5H2,1-2H3,(H,20,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=-14.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.267 g/mol  logS: -6.27386  SlogP: 3.74404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188634  Sterimol/B1: 2.63755  Sterimol/B2: 2.63957  Sterimol/B3: 3.73304
  Sterimol/B4: 7.15798  Sterimol/L: 16.7881 
 
 Surface and Volume Properties
  Accessible surface: 602.398  Positive charged surface: 287.123  Negative charged surface: 315.275  Volume: 295.5
  Hydrophobic surface: 256.657  Hydrophilic surface: 345.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.