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CHEMBLOCK-ZINC04257485

 MMsINC code: MMs00546876
Type: Neutral
Formula: C8H7N4S+
SMILES:   S(CC#C)c1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C8H6N4S/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h1,4-5H,3H2,(H,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=3.84588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -3.69886  SlogP: 0.497308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0087429  Sterimol/B1: 2.37008  Sterimol/B2: 2.37545  Sterimol/B3: 2.88364
  Sterimol/B4: 5.78367  Sterimol/L: 13.3114 
 
 Surface and Volume Properties
  Accessible surface: 387.967  Positive charged surface: 248.302  Negative charged surface: 139.665  Volume: 174.125
  Hydrophobic surface: 159.262  Hydrophilic surface: 228.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00546877
CHEMBLOCK-ZINC04257485