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PUBCHEM-ZINC05456168

 MMsINC code: MMs03274752
Type: Neutral
Formula: C7H11F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)N)NC(C)C
InChI:   InChI=1/C7H11F2N5S/c1-3(2)11-6-12-5(10)13-7(14-6)15-4(8)9/h3-4H,1-2H3,(H3,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-73.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.262 g/mol  logS: -3.53245  SlogP: 2.0087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066217  Sterimol/B1: 2.17696  Sterimol/B2: 3.90465  Sterimol/B3: 4.36352
  Sterimol/B4: 4.86497  Sterimol/L: 13.3495 
 
 Surface and Volume Properties
  Accessible surface: 426.588  Positive charged surface: 255.622  Negative charged surface: 170.967  Volume: 193.5
  Hydrophobic surface: 135.229  Hydrophilic surface: 291.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.