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PUBCHEM-ZINC01542600

 MMsINC code: MMs02814072
Type: Neutral
Formula: C7H9N3O4S
SMILES:   s1cc(nc1C)C(=O)NCCO[N+](=O)[O-]
InChI:   InChI=1/C7H9N3O4S/c1-5-9-6(4-15-5)7(11)8-2-3-14-10(12)13/h4H,2-3H2,1H3,(H,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.232 g/mol  logS: -1.43934  SlogP: 0.38962  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410136  Sterimol/B1: 2.5904  Sterimol/B2: 2.61296  Sterimol/B3: 3.42597
  Sterimol/B4: 6.45832  Sterimol/L: 12.7864 
 
 Surface and Volume Properties
  Accessible surface: 428.625  Positive charged surface: 208.632  Negative charged surface: 219.993  Volume: 186
  Hydrophobic surface: 268.448  Hydrophilic surface: 160.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.