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ACROSORGANICS-ZINC00050325

 MMsINC code: MMs00003045
Type: Neutral
Formula: C6H7N4S+
SMILES:   S(C)c1ncnc2[nH+]c[nH]c12
InChI:   InChI=1/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)/p+1

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Potential Energy
Epot(MMFF94)=4.01557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.216 g/mol  logS: -2.78021  SlogP: 0.4939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146172  Sterimol/B1: 2.37751  Sterimol/B2: 2.38078  Sterimol/B3: 3.08976
  Sterimol/B4: 5.29705  Sterimol/L: 10.8525 
 
 Surface and Volume Properties
  Accessible surface: 339.881  Positive charged surface: 249.389  Negative charged surface: 90.4921  Volume: 151
  Hydrophobic surface: 126.965  Hydrophilic surface: 212.916
 
 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


MMs00003046
ACROSORGANICS-ZINC00050325