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NCID-ZINC04365793

 MMsINC code: MMs02384135
Type: Tautomer
Formula: C6H7N5S
SMILES:   S(C)c1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C6H7N5S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/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)=13.9455 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: 0.0123952  Sterimol/B1: 2.37457  Sterimol/B2: 2.37542  Sterimol/B3: 3.55296
  Sterimol/B4: 4.9181  Sterimol/L: 12.136 
 
 Surface and Volume Properties
  Accessible surface: 354.196  Positive charged surface: 241.603  Negative charged surface: 112.593  Volume: 155.375
  Hydrophobic surface: 155.3  Hydrophilic surface: 198.896
 
 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:


MMs02384134
NCID-ZINC04365793