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PUBCHEM-ZINC00005765

 MMsINC code: MMs02626123
Type: Neutral
Formula: C12H10F4N4O2
SMILES:   Fc1cc(F)ccc1C(O)(C(F)(F)C(=O)N)Cn1ncnc1
InChI:   InChI=1/C12H10F4N4O2/c13-7-1-2-8(9(14)3-7)11(22,12(15,16)10(17)21)4-20-6-18-5-19-20/h1-3,5-6,22H,4H2,(H2,17,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=98.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.23 g/mol  logS: -3.01461  SlogP: 1.5625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190129  Sterimol/B1: 2.65966  Sterimol/B2: 3.14534  Sterimol/B3: 4.84043
  Sterimol/B4: 6.42811  Sterimol/L: 13.4921 
 
 Surface and Volume Properties
  Accessible surface: 456.691  Positive charged surface: 268.802  Negative charged surface: 187.889  Volume: 239.625
  Hydrophobic surface: 257.718  Hydrophilic surface: 198.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.