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APOLLO-ZINC04289447

 MMsINC code: MMs00058710
Type: Neutral
Formula: C8H7F3N2O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NC)cc1
InChI:   InChI=1/C8H7F3N2O2/c1-12-6-3-2-5(8(9,10)11)4-7(6)13(14)15/h2-4,12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.15 g/mol  logS: -3.02812  SlogP: 2.9668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387159  Sterimol/B1: 2.58895  Sterimol/B2: 2.68659  Sterimol/B3: 2.89401
  Sterimol/B4: 6.19865  Sterimol/L: 11.0932 
 
 Surface and Volume Properties
  Accessible surface: 369.737  Positive charged surface: 153.128  Negative charged surface: 216.609  Volume: 166.25
  Hydrophobic surface: 178.402  Hydrophilic surface: 191.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.