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PUBCHEM-ZINC05626312

 MMsINC code: MMs03328701
Type: Tautomer
Formula: C10H7F3N4O
SMILES:   FC(F)(F)c1ccccc1N=NC1C=NNC1=O
InChI:   InChI=1/C10H7F3N4O/c11-10(12,13)6-3-1-2-4-7(6)15-16-8-5-14-17-9(8)18/h1-5,8H,(H,17,18)/b16-15+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=63.2956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.187 g/mol  logS: -3.07102  SlogP: 2.5848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537564  Sterimol/B1: 2.86567  Sterimol/B2: 3.35522  Sterimol/B3: 3.40074
  Sterimol/B4: 5.52753  Sterimol/L: 12.5039 
 
 Surface and Volume Properties
  Accessible surface: 429.713  Positive charged surface: 189.806  Negative charged surface: 239.907  Volume: 199.125
  Hydrophobic surface: 189.764  Hydrophilic surface: 239.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03328700
PUBCHEM-ZINC05626312