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PUBCHEM-ZINC02008092

 MMsINC code: MMs02847449
Type: Neutral
Formula: C10H19N5S
SMILES:   S(C)c1nc(nc(n1)NCC)NC(C)(C)C
InChI:   InChI=1/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-47.2467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.363 g/mol  logS: -4.17858  SlogP: 2.2357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611954  Sterimol/B1: 2.108  Sterimol/B2: 3.62377  Sterimol/B3: 3.62449
  Sterimol/B4: 7.71701  Sterimol/L: 14.4006 
 
 Surface and Volume Properties
  Accessible surface: 479.497  Positive charged surface: 328.302  Negative charged surface: 151.195  Volume: 241.875
  Hydrophobic surface: 279.517  Hydrophilic surface: 199.98
 
 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.