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NCID-ZINC01616948

 MMsINC code: MMs02266262
Type: Ionized
Formula: C8H2F3N2O6-
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(C(=O)[O-])c([N+](=O)[O-])c1
InChI:   InChI=1/C8H3F3N2O6/c9-8(10,11)3-1-4(12(16)17)6(7(14)15)5(2-3)13(18)19/h1-2H,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.106 g/mol  logS: -4.25174  SlogP: 1.1968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076726  Sterimol/B1: 2.93105  Sterimol/B2: 2.96601  Sterimol/B3: 3.87597
  Sterimol/B4: 6.2925  Sterimol/L: 10.2563 
 
 Surface and Volume Properties
  Accessible surface: 390.653  Positive charged surface: 48.4617  Negative charged surface: 342.191  Volume: 178.875
  Hydrophobic surface: 68.308  Hydrophilic surface: 322.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02266261
NCID-ZINC01616948