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NCID-ZINC01679755

 MMsINC code: MMs02314287
Type: Neutral
Formula: C5H5N5S
SMILES:   s1nc2c(nc(nc2N)C)n1
InChI:   InChI=1/C5H5N5S/c1-2-7-4(6)3-5(8-2)10-11-9-3/h1H3,(H2,6,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.196 g/mol  logS: -1.58642  SlogP: 0.37192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229606  Sterimol/B1: 2.18495  Sterimol/B2: 2.51203  Sterimol/B3: 4.33411
  Sterimol/B4: 4.53179  Sterimol/L: 9.76219 
 
 Surface and Volume Properties
  Accessible surface: 320.385  Positive charged surface: 223.886  Negative charged surface: 96.499  Volume: 133.875
  Hydrophobic surface: 87.5457  Hydrophilic surface: 232.8393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.