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PUBCHEM-ZINC06187846

 MMsINC code: MMs03589025
Type: Neutral
Formula: C12H11F3N4O
SMILES:   FC(F)(F)c1[nH]nc(O)c1N=Nc1cc(ccc1C)C
InChI:   InChI=1/C12H11F3N4O/c1-6-3-4-7(2)8(5-6)16-17-9-10(12(13,14)15)18-19-11(9)20/h3-5H,1-2H3,(H2,18,19,20)/b17-16+

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Potential Energy
Epot(MMFF94)=47.4978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.241 g/mol  logS: -3.50689  SlogP: 4.47784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216282  Sterimol/B1: 2.05482  Sterimol/B2: 2.60012  Sterimol/B3: 2.67568
  Sterimol/B4: 7.64939  Sterimol/L: 13.1649 
 
 Surface and Volume Properties
  Accessible surface: 475.918  Positive charged surface: 230.068  Negative charged surface: 245.85  Volume: 234.25
  Hydrophobic surface: 261.621  Hydrophilic surface: 214.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03589026
PUBCHEM-ZINC06187846