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PUBCHEM-ZINC05456189

 MMsINC code: MMs03274766
Type: Neutral
Formula: C12H19F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)NC(C)C)NC1CCCC1
InChI:   InChI=1/C12H19F2N5S/c1-7(2)15-10-17-11(16-8-5-3-4-6-8)19-12(18-10)20-9(13)14/h7-9H,3-6H2,1-2H3,(H2,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-60.0656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.381 g/mol  logS: -4.56395  SlogP: 3.781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696641  Sterimol/B1: 2.37829  Sterimol/B2: 2.92657  Sterimol/B3: 4.09049
  Sterimol/B4: 7.8153  Sterimol/L: 15.1151 
 
 Surface and Volume Properties
  Accessible surface: 533.822  Positive charged surface: 354.233  Negative charged surface: 179.589  Volume: 273.875
  Hydrophobic surface: 314.113  Hydrophilic surface: 219.709
 
 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.