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PUBCHEM-ZINC06184721

 MMsINC code: MMs03585744
Type: Neutral
Formula: C13H12F3N5O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(N\N=C\c2cn(nc2C)C)cc1
InChI:   InChI=1/C13H12F3N5O2/c1-8-9(7-20(2)19-8)6-17-18-11-4-3-10(13(14,15)16)5-12(11)21(22)23/h3-7,18H,1-2H3/b17-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.266 g/mol  logS: -3.49713  SlogP: 3.77222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116071  Sterimol/B1: 2.37482  Sterimol/B2: 2.62277  Sterimol/B3: 2.64948
  Sterimol/B4: 7.31882  Sterimol/L: 16.415 
 
 Surface and Volume Properties
  Accessible surface: 532.881  Positive charged surface: 251.471  Negative charged surface: 281.409  Volume: 265.625
  Hydrophobic surface: 286.013  Hydrophilic surface: 246.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.