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PUBCHEM-ZINC00451563

 MMsINC code: MMs02686361
Type: Neutral
Formula: C9H3F6NO2
SMILES:   FC1(F)C(F)(F)c2c(cccc2[N+](=O)[O-])C1(F)F
InChI:   InChI=1/C9H3F6NO2/c10-7(11)4-2-1-3-5(16(17)18)6(4)8(12,13)9(7,14)15/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.116 g/mol  logS: -4.38109  SlogP: 4.4702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960894  Sterimol/B1: 2.74999  Sterimol/B2: 2.94752  Sterimol/B3: 3.13084
  Sterimol/B4: 6.48517  Sterimol/L: 9.89648 
 
 Surface and Volume Properties
  Accessible surface: 364.686  Positive charged surface: 73.9898  Negative charged surface: 290.697  Volume: 171.5
  Hydrophobic surface: 124.094  Hydrophilic surface: 240.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.