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PUBCHEM-ZINC05456175

 MMsINC code: MMs03274757
Type: Neutral
Formula: C11H16F2N6S
SMILES:   S(C(F)F)c1nc(nc(n1)NC(C)C)NC(C#N)(C)C
InChI:   InChI=1/C11H16F2N6S/c1-6(2)15-8-16-9(19-11(3,4)5-14)18-10(17-8)20-7(12)13/h6-7H,1-4H3,(H2,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-43.8936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.353 g/mol  logS: -4.63982  SlogP: 3.14058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867337  Sterimol/B1: 2.40435  Sterimol/B2: 3.9721  Sterimol/B3: 4.83945
  Sterimol/B4: 6.18633  Sterimol/L: 14.6718 
 
 Surface and Volume Properties
  Accessible surface: 510.868  Positive charged surface: 293.827  Negative charged surface: 217.041  Volume: 265.25
  Hydrophobic surface: 199.566  Hydrophilic surface: 311.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.