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PUBCHEM-ZINC06505000

 MMsINC code: MMs03774089
Type: Neutral
Formula: C6H8N2OS
SMILES:   s1cc(nc1C)/C(=N\O)/C
InChI:   InChI=1/C6H8N2OS/c1-4(8-9)6-3-10-5(2)7-6/h3,9H,1-2H3/b8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.209 g/mol  logS: -0.52721  SlogP: 1.64972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261567  Sterimol/B1: 2.51194  Sterimol/B2: 2.51463  Sterimol/B3: 3.05084
  Sterimol/B4: 4.61212  Sterimol/L: 11.4641 
 
 Surface and Volume Properties
  Accessible surface: 341.127  Positive charged surface: 191.183  Negative charged surface: 149.944  Volume: 143.25
  Hydrophobic surface: 259.689  Hydrophilic surface: 81.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.