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ASINEX-ZINC00967483

 MMsINC code: MMs00226581
Type: Neutral
Formula: C5H6N5S+
SMILES:   Sc1[nH+]c2ncnc(N)c2[nH]1
InChI:   InChI=1/C5H5N5S/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.204 g/mol  logS: -3.09941  SlogP: -0.3571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170968  Sterimol/B1: 2.20942  Sterimol/B2: 2.27319  Sterimol/B3: 2.60412
  Sterimol/B4: 5.74404  Sterimol/L: 10.2472 
 
 Surface and Volume Properties
  Accessible surface: 329.719  Positive charged surface: 221.761  Negative charged surface: 107.958  Volume: 140.75
  Hydrophobic surface: 48.7952  Hydrophilic surface: 280.9238
 
 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


MMs00226582
ASINEX-ZINC00967483