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PUBCHEM-ZINC00356131

 MMsINC code: MMs02661909
Type: Neutral
Formula: C12H13F6N3O
SMILES:   FC(F)(F)C(NC(=O)Nc1nc(ccc1)C)(CC)C(F)(F)F
InChI:   InChI=1/C12H13F6N3O/c1-3-10(11(13,14)15,12(16,17)18)21-9(22)20-8-6-4-5-7(2)19-8/h4-6H,3H2,1-2H3,(H2,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.244 g/mol  logS: -3.48966  SlogP: 4.62472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122093  Sterimol/B1: 1.9968  Sterimol/B2: 3.25414  Sterimol/B3: 5.466
  Sterimol/B4: 5.92536  Sterimol/L: 13.6318 
 
 Surface and Volume Properties
  Accessible surface: 487.595  Positive charged surface: 231.264  Negative charged surface: 256.331  Volume: 249.875
  Hydrophobic surface: 266.532  Hydrophilic surface: 221.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.