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PUBCHEM-ZINC05171125

 MMsINC code: MMs03220036
Type: Neutral
Formula: C12H7F3N2O4
SMILES:   FC(F)(F)Oc1ccc(\N=C\c2oc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H7F3N2O4/c13-12(14,15)21-9-3-1-8(2-4-9)16-7-10-5-6-11(20-10)17(18)19/h1-7H/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.192 g/mol  logS: -5.35201  SlogP: 4.2569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231961  Sterimol/B1: 2.2353  Sterimol/B2: 2.35717  Sterimol/B3: 3.50991
  Sterimol/B4: 5.6109  Sterimol/L: 17.286 
 
 Surface and Volume Properties
  Accessible surface: 487.675  Positive charged surface: 178.405  Negative charged surface: 309.27  Volume: 226.375
  Hydrophobic surface: 234.618  Hydrophilic surface: 253.057
 
 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.