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NCID-ZINC01670626

 MMsINC code: MMs02306624
Type: Neutral
Formula: C8H11N5S
SMILES:   S(CC)c1nc(nc2n(cnc12)C)N
InChI:   InChI=1/C8H11N5S/c1-3-14-7-5-6(11-8(9)12-7)13(2)4-10-5/h4H,3H2,1-2H3,(H2,9,11,12)

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Potential Energy
Epot(MMFF94)=1.95457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.277 g/mol  logS: -3.34844  SlogP: 1.4167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188506  Sterimol/B1: 2.37497  Sterimol/B2: 2.51211  Sterimol/B3: 3.46715
  Sterimol/B4: 6.01182  Sterimol/L: 13.3972 
 
 Surface and Volume Properties
  Accessible surface: 419.72  Positive charged surface: 326.792  Negative charged surface: 92.9272  Volume: 192.375
  Hydrophobic surface: 237.664  Hydrophilic surface: 182.056
 
 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.