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PUBCHEM-ZINC04452564

 MMsINC code: MMs03121516
Type: Neutral
Formula: C11H10F6N4O3
SMILES:   FC(F)(F)C(NC(=O)C)(NNc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChI:   InChI=1/C11H10F6N4O3/c1-6(22)18-9(10(12,13)14,11(15,16)17)20-19-7-2-4-8(5-3-7)21(23)24/h2-5,19-20H,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.214 g/mol  logS: -3.88916  SlogP: 3.3081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701427  Sterimol/B1: 2.14107  Sterimol/B2: 3.67435  Sterimol/B3: 4.03258
  Sterimol/B4: 6.64385  Sterimol/L: 14.972 
 
 Surface and Volume Properties
  Accessible surface: 498.369  Positive charged surface: 168.084  Negative charged surface: 330.285  Volume: 251.25
  Hydrophobic surface: 226.074  Hydrophilic surface: 272.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.