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PUBCHEM-ZINC00016561

 MMsINC code: MMs02626648
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-/m1/s1

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Potential Energy
Epot(MMFF94)=90.2893 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: 0.251599  Sterimol/B1: 2.01011  Sterimol/B2: 4.51065  Sterimol/B3: 5.03399
  Sterimol/B4: 5.57955  Sterimol/L: 13.2812 
 
 Surface and Volume Properties
  Accessible surface: 473.192  Positive charged surface: 261.606  Negative charged surface: 178.57  Volume: 263.875
  Hydrophobic surface: 327.388  Hydrophilic surface: 145.804
 
 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.