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IBS-ZINC00529134

 MMsINC code: MMs01747144
Type: Neutral
Formula: C6H8N5S+
SMILES:   S(C)c1[nH+]c2ncnc(N)c2[nH]1
InChI:   InChI=1/C6H7N5S/c1-12-6-10-3-4(7)8-2-9-5(3)11-6/h2H,1H3,(H3,7,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=-17.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.231 g/mol  logS: -3.10283  SlogP: 0.0761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519192  Sterimol/B1: 2.05786  Sterimol/B2: 3.80161  Sterimol/B3: 3.84627
  Sterimol/B4: 4.25917  Sterimol/L: 11.1852 
 
 Surface and Volume Properties
  Accessible surface: 361.32  Positive charged surface: 245.088  Negative charged surface: 116.232  Volume: 158.25
  Hydrophobic surface: 105.419  Hydrophilic surface: 255.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs01747145
IBS-ZINC00529134