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PUBCHEM-ZINC06228845

 MMsINC code: MMs03623901
Type: Neutral
Formula: C7H8N4O2S
SMILES:   S=C(Nc1nccnc1C(OC)=O)N
InChI:   InChI=1/C7H8N4O2S/c1-13-6(12)4-5(11-7(8)14)10-3-2-9-4/h2-3H,1H3,(H3,8,10,11,14)

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Potential Energy
Epot(MMFF94)=80.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.233 g/mol  logS: -0.89888  SlogP: -0.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124383  Sterimol/B1: 2.42949  Sterimol/B2: 2.47524  Sterimol/B3: 3.71744
  Sterimol/B4: 6.42213  Sterimol/L: 12.3656 
 
 Surface and Volume Properties
  Accessible surface: 394.107  Positive charged surface: 287.442  Negative charged surface: 106.665  Volume: 177.625
  Hydrophobic surface: 185.145  Hydrophilic surface: 208.962
 
 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.