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ASINEX-ZINC05005024

 MMsINC code: MMs00433589
Type: Neutral
Formula: C7H8N6OS
SMILES:   S(CC(=O)NN)c1ncnc2[nH]cnc12
InChI:   InChI=1/C7H8N6OS/c8-13-4(14)1-15-7-5-6(10-2-9-5)11-3-12-7/h2-3H,1,8H2,(H,13,14)(H,9,10,11,12)

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Potential Energy
Epot(MMFF94)=65.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.248 g/mol  logS: -3.06309  SlogP: -0.5651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00711305  Sterimol/B1: 2.32204  Sterimol/B2: 2.34553  Sterimol/B3: 2.40388
  Sterimol/B4: 6.34087  Sterimol/L: 14.2206 
 
 Surface and Volume Properties
  Accessible surface: 411.214  Positive charged surface: 298.195  Negative charged surface: 113.019  Volume: 184.25
  Hydrophobic surface: 131.02  Hydrophilic surface: 280.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.