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PUBCHEM-ZINC06321833

 MMsINC code: MMs03673709
Type: Neutral
Formula: C9H8F3N3O2
SMILES:   FC(F)(F)CN\N=C\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H8F3N3O2/c10-9(11,12)6-14-13-5-7-1-3-8(4-2-7)15(16)17/h1-5,14H,6H2/b13-5+

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Potential Energy
Epot(MMFF94)=87.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.176 g/mol  logS: -3.05627  SlogP: 2.5005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124928  Sterimol/B1: 2.52866  Sterimol/B2: 2.63727  Sterimol/B3: 2.63887
  Sterimol/B4: 5.21062  Sterimol/L: 15.3725 
 
 Surface and Volume Properties
  Accessible surface: 437.985  Positive charged surface: 180.351  Negative charged surface: 257.634  Volume: 190.75
  Hydrophobic surface: 206.195  Hydrophilic surface: 231.79
 
 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.