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NCID-ZINC01576802

 MMsINC code: MMs02235284
Type: Neutral
Formula: C6H6N4OS
SMILES:   S=C1NC(=O)c2c(n(nc2)C)N1
InChI:   InChI=1/C6H6N4OS/c1-10-4-3(2-7-10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

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Potential Energy
Epot(MMFF94)=6.92655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.207 g/mol  logS: -1.81417  SlogP: 0.2195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200976  Sterimol/B1: 2.33411  Sterimol/B2: 2.51308  Sterimol/B3: 4.61131
  Sterimol/B4: 5.32232  Sterimol/L: 9.84169 
 
 Surface and Volume Properties
  Accessible surface: 342.33  Positive charged surface: 193.936  Negative charged surface: 148.394  Volume: 148.5
  Hydrophobic surface: 147.558  Hydrophilic surface: 194.772
 
 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.