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PUBCHEM-ZINC05549698

 MMsINC code: MMs03304242
Type: Neutral
Formula: C8H12N6OS
SMILES:   S(C)c1nc(N)c2n(O)c(nc2n1)N(C)C
InChI:   InChI=1/C8H12N6OS/c1-13(2)8-12-6-4(14(8)15)5(9)10-7(11-6)16-3/h15H,1-3H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=35.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.291 g/mol  logS: -3.27083  SlogP: 0.4337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279145  Sterimol/B1: 2.29581  Sterimol/B2: 2.65449  Sterimol/B3: 3.41217
  Sterimol/B4: 5.9003  Sterimol/L: 14.0423 
 
 Surface and Volume Properties
  Accessible surface: 436.906  Positive charged surface: 301.716  Negative charged surface: 135.19  Volume: 210.375
  Hydrophobic surface: 223.367  Hydrophilic surface: 213.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.