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CHEMBLOCK-ZINC04171325

 MMsINC code: MMs00544782
Type: Neutral
Formula: C14H11F6N3O
SMILES:   FC(F)(F)C(C(=O)Nc1[nH]nc(C)c1-c1ccccc1)C(F)(F)F
InChI:   InChI=1/C14H11F6N3O/c1-7-9(8-5-3-2-4-6-8)11(23-22-7)21-12(24)10(13(15,16)17)14(18,19)20/h2-6,10H,1H3,(H2,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.25 g/mol  logS: -4.9965  SlogP: 4.90422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0906187  Sterimol/B1: 2.61181  Sterimol/B2: 2.93232  Sterimol/B3: 3.91588
  Sterimol/B4: 7.69104  Sterimol/L: 12.9058 
 
 Surface and Volume Properties
  Accessible surface: 504.22  Positive charged surface: 209.376  Negative charged surface: 294.844  Volume: 266
  Hydrophobic surface: 268.497  Hydrophilic surface: 235.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.