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PUBCHEM-ZINC06487441

 MMsINC code: MMs03762276
Type: Neutral
Formula: C13H14FN7O
SMILES:   Fc1ccc(cc1)C(O)(C(n1ncnn1)C)Cn1ncnc1
InChI:   InChI=1/C13H14FN7O/c1-10(21-18-8-16-19-21)13(22,6-20-9-15-7-17-20)11-2-4-12(14)5-3-11/h2-5,7-10,22H,6H2,1H3/t10-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=173.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.301 g/mol  logS: -1.70387  SlogP: 1.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159957  Sterimol/B1: 2.43145  Sterimol/B2: 2.94558  Sterimol/B3: 4.51735
  Sterimol/B4: 6.06366  Sterimol/L: 13.6149 
 
 Surface and Volume Properties
  Accessible surface: 453.346  Positive charged surface: 283.543  Negative charged surface: 169.803  Volume: 259
  Hydrophobic surface: 313.05  Hydrophilic surface: 140.296
 
 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.