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NCID-ZINC05103274

 MMsINC code: MMs02439709
Type: Neutral
Formula: C9H7F3N4O4
SMILES:   FC(F)(F)\C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])\C
InChI:   InChI=1/C9H7F3N4O4/c1-5(9(10,11)12)13-14-7-3-2-6(15(17)18)4-8(7)16(19)20/h2-4,14H,1H3/b13-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.173 g/mol  logS: -4.20862  SlogP: 3.273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197596  Sterimol/B1: 2.38811  Sterimol/B2: 2.55282  Sterimol/B3: 2.94074
  Sterimol/B4: 6.68223  Sterimol/L: 13.694 
 
 Surface and Volume Properties
  Accessible surface: 439.938  Positive charged surface: 139.682  Negative charged surface: 300.256  Volume: 210.125
  Hydrophobic surface: 190.001  Hydrophilic surface: 249.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.