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ASINEX-ZINC01513677

 MMsINC code: MMs00255184
Type: Neutral
Formula: C7H8N6OS
SMILES:   S(CC(=O)N)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C7H8N6OS/c8-3(14)1-15-7-12-4-5(9)10-2-11-6(4)13-7/h2H,1H2,(H2,8,14)(H3,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=23.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.248 g/mol  logS: -3.40578  SlogP: -0.4875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00651858  Sterimol/B1: 2.3745  Sterimol/B2: 2.37561  Sterimol/B3: 3.82337
  Sterimol/B4: 4.9362  Sterimol/L: 14.0201 
 
 Surface and Volume Properties
  Accessible surface: 408.669  Positive charged surface: 287.428  Negative charged surface: 121.24  Volume: 184.25
  Hydrophobic surface: 72.9006  Hydrophilic surface: 335.7684
 
 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.