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NCID-ZINC01668688

 MMsINC code: MMs02304756
Type: Neutral
Formula: C7H8N6OS
SMILES:   S=C1N=CNc2n(cnc12)CC(=O)NN
InChI:   InChI=1/C7H8N6OS/c8-12-4(14)1-13-3-11-5-6(13)9-2-10-7(5)15/h2-3H,1,8H2,(H,12,14)(H,9,10,15)

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Potential Energy
Epot(MMFF94)=75.0703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.248 g/mol  logS: -2.56191  SlogP: -0.7313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896542  Sterimol/B1: 2.54354  Sterimol/B2: 2.93141  Sterimol/B3: 3.74905
  Sterimol/B4: 6.48915  Sterimol/L: 13.5816 
 
 Surface and Volume Properties
  Accessible surface: 402.733  Positive charged surface: 248.718  Negative charged surface: 154.015  Volume: 186
  Hydrophobic surface: 115.678  Hydrophilic surface: 287.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.