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MAYBRIDGE-ZINC01044703

 MMsINC code: MMs02155679
Type: Tautomer
Formula: C5H8N6S
SMILES:   s1ccnc1NC(NC(N)=N)=N
InChI:   InChI=1/C5H8N6S/c6-3(7)10-4(8)11-5-9-1-2-12-5/h1-2H,(H6,6,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.9603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.227 g/mol  logS: -1.6356  SlogP: -0.02716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141031  Sterimol/B1: 2.097  Sterimol/B2: 2.4805  Sterimol/B3: 2.68355
  Sterimol/B4: 4.66259  Sterimol/L: 12.9593 
 
 Surface and Volume Properties
  Accessible surface: 366.314  Positive charged surface: 232.768  Negative charged surface: 133.546  Volume: 155.125
  Hydrophobic surface: 146.82  Hydrophilic surface: 219.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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:


MMs02155678
MAYBRIDGE-ZINC01044703