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PUBCHEM-ZINC05456170

 MMsINC code: MMs03274754
Type: Neutral
Formula: C8H13F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)NC)NC(C)C
InChI:   InChI=1/C8H13F2N5S/c1-4(2)12-7-13-6(11-3)14-8(15-7)16-5(9)10/h4-5H,1-3H3,(H2,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-68.4625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.289 g/mol  logS: -3.60803  SlogP: 2.4682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625401  Sterimol/B1: 2.13293  Sterimol/B2: 4.36938  Sterimol/B3: 4.45753
  Sterimol/B4: 5.06839  Sterimol/L: 12.5885 
 
 Surface and Volume Properties
  Accessible surface: 448.638  Positive charged surface: 297.215  Negative charged surface: 151.423  Volume: 213.875
  Hydrophobic surface: 206.891  Hydrophilic surface: 241.747
 
 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.