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PUBCHEM-ZINC00343089

 MMsINC code: MMs02659562
Type: Neutral
Formula: C10H9N3O2S
SMILES:   s1cc(nc1NC)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H9N3O2S/c1-11-10-12-9(6-16-10)7-2-4-8(5-3-7)13(14)15/h2-6H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.267 g/mol  logS: -3.83812  SlogP: 2.76  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00498091  Sterimol/B1: 2.37391  Sterimol/B2: 2.37608  Sterimol/B3: 3.49422
  Sterimol/B4: 4.53236  Sterimol/L: 15.0554 
 
 Surface and Volume Properties
  Accessible surface: 432.744  Positive charged surface: 220.174  Negative charged surface: 212.57  Volume: 207.625
  Hydrophobic surface: 303.039  Hydrophilic surface: 129.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.