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PUBCHEM-ZINC00395888

 MMsINC code: MMs02673263
Type: Neutral
Formula: C9H17N5S
SMILES:   S(CC)c1nc(nc(n1)NC)NC(C)C
InChI:   InChI=1/C9H17N5S/c1-5-15-9-13-7(10-4)12-8(14-9)11-6(2)3/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-64.0762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.336 g/mol  logS: -3.85137  SlogP: 1.8456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545274  Sterimol/B1: 2.13289  Sterimol/B2: 3.18517  Sterimol/B3: 3.43387
  Sterimol/B4: 8.12195  Sterimol/L: 13.5349 
 
 Surface and Volume Properties
  Accessible surface: 476.035  Positive charged surface: 355.767  Negative charged surface: 120.268  Volume: 224.75
  Hydrophobic surface: 277.845  Hydrophilic surface: 198.19
 
 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.