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PUBCHEM-ZINC05456202

 MMsINC code: MMs03274773
Type: Neutral
Formula: C10H14F2N6S
SMILES:   S(C(F)F)c1nc(nc(n1)NCCC#N)NC(C)C
InChI:   InChI=1/C10H14F2N6S/c1-6(2)15-9-16-8(14-5-3-4-13)17-10(18-9)19-7(11)12/h6-7H,3,5H2,1-2H3,(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-67.1326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.326 g/mol  logS: -3.86732  SlogP: 2.75208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047333  Sterimol/B1: 2.48544  Sterimol/B2: 2.98827  Sterimol/B3: 4.1198
  Sterimol/B4: 6.9418  Sterimol/L: 16.1097 
 
 Surface and Volume Properties
  Accessible surface: 515.55  Positive charged surface: 316.578  Negative charged surface: 198.972  Volume: 250.75
  Hydrophobic surface: 196.768  Hydrophilic surface: 318.782
 
 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.