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CHEMBLOCK-ZINC00718761

 MMsINC code: MMs00508515
Type: Neutral
Formula: C13H11F6N5O2
SMILES:   FC(F)(F)COc1nc(nc(n1)NC)Nc1ccc(OC(F)(F)F)cc1
InChI:   InChI=1/C13H11F6N5O2/c1-20-9-22-10(24-11(23-9)25-6-12(14,15)16)21-7-2-4-8(5-3-7)26-13(17,18)19/h2-5H,6H2,1H3,(H2,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.35856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.252 g/mol  logS: -5.9949  SlogP: 4.3364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365017  Sterimol/B1: 2.96383  Sterimol/B2: 3.197  Sterimol/B3: 3.5053
  Sterimol/B4: 7.53237  Sterimol/L: 15.9451 
 
 Surface and Volume Properties
  Accessible surface: 570.84  Positive charged surface: 277.338  Negative charged surface: 293.501  Volume: 281
  Hydrophobic surface: 232.196  Hydrophilic surface: 338.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.