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MAYBRIDGE-ZINC04394477

 MMsINC code: MMs02174575
Type: Neutral
Formula: C5H7N3OS
SMILES:   s1cc(nc1C)/C(=N\O)/N
InChI:   InChI=1/C5H7N3OS/c1-3-7-4(2-10-3)5(6)8-9/h2,9H,1H3,(H2,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.197 g/mol  logS: -0.46706  SlogP: 0.54602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134353  Sterimol/B1: 2.19107  Sterimol/B2: 2.5119  Sterimol/B3: 3.09939
  Sterimol/B4: 4.54856  Sterimol/L: 11.5006 
 
 Surface and Volume Properties
  Accessible surface: 330.337  Positive charged surface: 187.537  Negative charged surface: 142.8  Volume: 134.375
  Hydrophobic surface: 186.126  Hydrophilic surface: 144.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.