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PUBCHEM-ZINC06487575

 MMsINC code: MMs03762420
Type: Neutral
Formula: C13H13F2N7O
SMILES:   Fc1cc(F)ccc1C(O)(C(n1nnnc1)C)Cn1ncnc1
InChI:   InChI=1/C13H13F2N7O/c1-9(22-8-17-19-20-22)13(23,5-21-7-16-6-18-21)11-3-2-10(14)4-12(11)15/h2-4,6-9,23H,5H2,1H3/t9-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=89.7898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.291 g/mol  logS: -1.99885  SlogP: 1.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29697  Sterimol/B1: 2.41991  Sterimol/B2: 2.99532  Sterimol/B3: 5.92955
  Sterimol/B4: 6.02675  Sterimol/L: 13.3868 
 
 Surface and Volume Properties
  Accessible surface: 470.716  Positive charged surface: 266.094  Negative charged surface: 172.583  Volume: 265.25
  Hydrophobic surface: 334.028  Hydrophilic surface: 136.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.