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PUBCHEM-ZINC05919104

 MMsINC code: MMs03443466
Type: Neutral
Formula: C8H9N3S
SMILES:   S(Cn1nc2c(n1)cccc2)C
InChI:   InChI=1/C8H9N3S/c1-12-6-11-9-7-4-2-3-5-8(7)10-11/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.247 g/mol  logS: -1.74805  SlogP: 2.0182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323248  Sterimol/B1: 2.6468  Sterimol/B2: 3.18922  Sterimol/B3: 3.97594
  Sterimol/B4: 3.97743  Sterimol/L: 12.9001 
 
 Surface and Volume Properties
  Accessible surface: 378.851  Positive charged surface: 207.007  Negative charged surface: 171.844  Volume: 166.625
  Hydrophobic surface: 278.439  Hydrophilic surface: 100.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.