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PUBCHEM-ZINC06557348

 MMsINC code: MMs03795227
Type: Neutral
Formula: C8H6N4O2S
SMILES:   S=C1N=C(N=N1)c1cc(N(O)O)ccc1
InChI:   InChI=1/C8H6N4O2S/c13-12(14)6-3-1-2-5(4-6)7-9-8(15)11-10-7/h1-4,13-14H

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Potential Energy
Epot(MMFF94)=56.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.228 g/mol  logS: -3.05299  SlogP: 1.7687  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.1928e-07  Sterimol/B1: 2.33296  Sterimol/B2: 2.33304  Sterimol/B3: 2.55973
  Sterimol/B4: 6.17172  Sterimol/L: 14.3512 
 
 Surface and Volume Properties
  Accessible surface: 399.22  Positive charged surface: 151.846  Negative charged surface: 247.374  Volume: 183.875
  Hydrophobic surface: 144.665  Hydrophilic surface: 254.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.