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CHEMBLOCK-ZINC04771188

 MMsINC code: MMs00578546
Type: Neutral
Formula: C8H8N4S
SMILES:   S=C1NN(N=N1)c1cc(ccc1)C
InChI:   InChI=1/C8H8N4S/c1-6-3-2-4-7(5-6)12-10-8(13)9-11-12/h2-5H,1H3,(H,10,13)

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Potential Energy
Epot(MMFF94)=44.4235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.246 g/mol  logS: -3.06172  SlogP: 1.97172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105102  Sterimol/B1: 2.33488  Sterimol/B2: 2.50475  Sterimol/B3: 2.51226
  Sterimol/B4: 5.71529  Sterimol/L: 13.3788 
 
 Surface and Volume Properties
  Accessible surface: 380.657  Positive charged surface: 155.521  Negative charged surface: 225.136  Volume: 174.125
  Hydrophobic surface: 241.915  Hydrophilic surface: 138.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.