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PUBCHEM-ZINC05573898

 MMsINC code: MMs03311003
Type: Neutral
Formula: C10H17F2N5S
SMILES:   S(C(F)F)c1nc(nc(n1)NCC)NC(C)(C)C
InChI:   InChI=1/C10H17F2N5S/c1-5-13-7-14-8(17-10(2,3)4)16-9(15-7)18-6(11)12/h6H,5H2,1-4H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-52.3273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.343 g/mol  logS: -4.26245  SlogP: 3.2484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635037  Sterimol/B1: 2.10801  Sterimol/B2: 3.62374  Sterimol/B3: 3.62452
  Sterimol/B4: 7.71647  Sterimol/L: 14.4008 
 
 Surface and Volume Properties
  Accessible surface: 485.416  Positive charged surface: 310.745  Negative charged surface: 174.671  Volume: 246.875
  Hydrophobic surface: 228.32  Hydrophilic surface: 257.096
 
 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.