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CHEMBLOCK-ZINC00718762

 MMsINC code: MMs00508516
Type: Neutral
Formula: C14H13F6N5O2
SMILES:   FC(F)(F)COc1nc(nc(n1)N(C)C)Nc1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C14H13F6N5O2/c1-25(2)11-22-10(23-12(24-11)26-7-13(15,16)17)21-8-3-5-9(6-4-8)27-14(18,19)20/h3-6H,7H2,1-2H3,(H,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.279 g/mol  logS: -6.12585  SlogP: 4.3607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400221  Sterimol/B1: 3.18527  Sterimol/B2: 3.25167  Sterimol/B3: 3.33327
  Sterimol/B4: 8.11231  Sterimol/L: 16.4852 
 
 Surface and Volume Properties
  Accessible surface: 572.717  Positive charged surface: 305.072  Negative charged surface: 267.644  Volume: 299
  Hydrophobic surface: 281.782  Hydrophilic surface: 290.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.