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NCID-ZINC01713189

 MMsINC code: MMs02339749
Type: Neutral
Formula: C6H9N3O2S
SMILES:   s1cc(nc1NC(=O)C)CON
InChI:   InChI=1/C6H9N3O2S/c1-4(10)8-6-9-5(2-11-7)3-12-6/h3H,2,7H2,1H3,(H,8,9,10)

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Potential Energy
Epot(MMFF94)=41.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.223 g/mol  logS: -1.42074  SlogP: 0.7582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142549  Sterimol/B1: 2.35412  Sterimol/B2: 2.52819  Sterimol/B3: 2.52857
  Sterimol/B4: 4.15671  Sterimol/L: 13.9362 
 
 Surface and Volume Properties
  Accessible surface: 375.734  Positive charged surface: 235.565  Negative charged surface: 140.17  Volume: 161.375
  Hydrophobic surface: 211.035  Hydrophilic surface: 164.699
 
 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.