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CHEMSTAR-ZINC03122898

 MMsINC code: MMs01083543
Type: Neutral
Formula: C8H10N4OS
SMILES:   S=C(NN)N\N=C\c1ccccc1O
InChI:   InChI=1/C8H10N4OS/c9-11-8(14)12-10-5-6-3-1-2-4-7(6)13/h1-5,13H,9H2,(H2,11,12,14)/b10-5+

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Potential Energy
Epot(MMFF94)=90.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.261 g/mol  logS: -2.18894  SlogP: 0.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119246  Sterimol/B1: 2.36329  Sterimol/B2: 2.79971  Sterimol/B3: 3.21334
  Sterimol/B4: 4.65481  Sterimol/L: 13.4832 
 
 Surface and Volume Properties
  Accessible surface: 401.86  Positive charged surface: 231.343  Negative charged surface: 170.517  Volume: 188
  Hydrophobic surface: 185.006  Hydrophilic surface: 216.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.