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PUBCHEM-ZINC05283601

 MMsINC code: MMs03231864
Type: Neutral
Formula: C8H7N3O3
SMILES:   o1[n+]([O-])c2c(n1)cc(NC(=O)C)cc2
InChI:   InChI=1/C8H7N3O3/c1-5(12)9-6-2-3-8-7(4-6)10-14-11(8)13/h2-4H,1H3,(H,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.162 g/mol  logS: -2.38227  SlogP: 0.4196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201585  Sterimol/B1: 2.551  Sterimol/B2: 2.56226  Sterimol/B3: 3.80481
  Sterimol/B4: 3.90531  Sterimol/L: 12.527 
 
 Surface and Volume Properties
  Accessible surface: 360.78  Positive charged surface: 158.375  Negative charged surface: 202.405  Volume: 160
  Hydrophobic surface: 217.953  Hydrophilic surface: 142.827
 
 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.