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NCID-ZINC01628110

 MMsINC code: MMs02273948
Type: Neutral
Formula: C7H9N5OS
SMILES:   S(CCO)c1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C7H9N5OS/c8-5-4-6(10-3-9-4)12-7(11-5)14-2-1-13/h3,13H,1-2H2,(H3,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=20.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.249 g/mol  logS: -2.92468  SlogP: 0.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128489  Sterimol/B1: 2.37505  Sterimol/B2: 2.37545  Sterimol/B3: 3.33242
  Sterimol/B4: 4.91107  Sterimol/L: 14.1934 
 
 Surface and Volume Properties
  Accessible surface: 400.833  Positive charged surface: 301.653  Negative charged surface: 99.18  Volume: 179.75
  Hydrophobic surface: 158.254  Hydrophilic surface: 242.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.