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PUBCHEM-ZINC05845628

 MMsINC code: MMs03413403
Type: Neutral
Formula: C8H11N5S
SMILES:   S(CC)c1nc(N)c2c(n1)n(nc2)C
InChI:   InChI=1/C8H11N5S/c1-3-14-8-11-6(9)5-4-10-13(2)7(5)12-8/h4H,3H2,1-2H3,(H2,9,11,12)

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Potential Energy
Epot(MMFF94)=13.7202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.277 g/mol  logS: -3.21146  SlogP: 1.4167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196902  Sterimol/B1: 2.37573  Sterimol/B2: 2.51172  Sterimol/B3: 3.40431
  Sterimol/B4: 5.74928  Sterimol/L: 12.9907 
 
 Surface and Volume Properties
  Accessible surface: 422.605  Positive charged surface: 311.274  Negative charged surface: 105.08  Volume: 191.75
  Hydrophobic surface: 245.142  Hydrophilic surface: 177.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.