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NCID-ZINC04430314

 MMsINC code: MMs02388181
Type: Neutral
Formula: C7H5F3N4O
SMILES:   FC(F)(F)COc1ncnc2[nH]cnc12
InChI:   InChI=1/C7H5F3N4O/c8-7(9,10)1-15-6-4-5(12-2-11-4)13-3-14-6/h2-3H,1H2,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=45.4281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.138 g/mol  logS: -2.91657  SlogP: 1.7139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282609  Sterimol/B1: 2.38482  Sterimol/B2: 2.63629  Sterimol/B3: 2.64098
  Sterimol/B4: 6.5597  Sterimol/L: 11.9624 
 
 Surface and Volume Properties
  Accessible surface: 372.539  Positive charged surface: 221.679  Negative charged surface: 150.86  Volume: 160.125
  Hydrophobic surface: 135.657  Hydrophilic surface: 236.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.