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NANOSIN-ZINC04422821

 MMsINC code: MMs02206778
Type: Neutral
Formula: C13H6F3N5O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-n1nnc2c1cccc2
InChI:   InChI=1/C13H6F3N5O4/c14-13(15,16)8-5-7(20(22)23)6-11(21(24)25)12(8)19-10-4-2-1-3-9(10)17-18-19/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.216 g/mol  logS: -5.51154  SlogP: 3.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145112  Sterimol/B1: 3.32141  Sterimol/B2: 5.02332  Sterimol/B3: 5.06045
  Sterimol/B4: 5.2288  Sterimol/L: 14.005 
 
 Surface and Volume Properties
  Accessible surface: 476.394  Positive charged surface: 129.093  Negative charged surface: 347.3  Volume: 253.125
  Hydrophobic surface: 207.115  Hydrophilic surface: 269.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.