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CHEMBRIDGE-ZINC00063299

 MMsINC code: MMs00585344
Type: Neutral
Formula: C10H9N3O2S
SMILES:   s1c(cnc1N)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H9N3O2S/c11-10-12-6-9(16-10)5-7-2-1-3-8(4-7)13(14)15/h1-4,6H,5H2,(H2,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.267 g/mol  logS: -3.32321  SlogP: 2.22427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14736  Sterimol/B1: 2.48355  Sterimol/B2: 2.89119  Sterimol/B3: 4.23775
  Sterimol/B4: 6.42139  Sterimol/L: 13.0558 
 
 Surface and Volume Properties
  Accessible surface: 424.704  Positive charged surface: 218.649  Negative charged surface: 206.055  Volume: 201.625
  Hydrophobic surface: 241.448  Hydrophilic surface: 183.256
 
 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.