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IBS-ZINC00529134

 MMsINC code: MMs01747145
Type: Tautomer
Formula: C6H7N5S
SMILES:   S(C)c1[nH]c2ncnc(N)c2n1
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.223 g/mol  logS: -3.12722  SlogP: 0.657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130935  Sterimol/B1: 2.37498  Sterimol/B2: 2.37513  Sterimol/B3: 3.88801
  Sterimol/B4: 4.61373  Sterimol/L: 11.8756 
 
 Surface and Volume Properties
  Accessible surface: 353.146  Positive charged surface: 239.73  Negative charged surface: 113.416  Volume: 157.25
  Hydrophobic surface: 119.841  Hydrophilic surface: 233.305
 
 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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Parent related molecule:


MMs01747144
IBS-ZINC00529134