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PUBCHEM-ZINC05963408

 MMsINC code: MMs03463793
Type: Ionized
Formula: C16H15N2O4-
SMILES:   Oc1cc(O)ccc1N=Nc1cc(ccc1C(C)C)C(=O)[O-]
InChI:   InChI=1/C16H16N2O4/c1-9(2)12-5-3-10(16(21)22)7-14(12)18-17-13-6-4-11(19)8-15(13)20/h3-9,19-20H,1-2H3,(H,21,22)/p-1/b18-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.306 g/mol  logS: -3.97454  SlogP: 3.0001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762725  Sterimol/B1: 2.21737  Sterimol/B2: 2.50123  Sterimol/B3: 4.79488
  Sterimol/B4: 8.81234  Sterimol/L: 15.019 
 
 Surface and Volume Properties
  Accessible surface: 524.282  Positive charged surface: 269.549  Negative charged surface: 254.733  Volume: 278.5
  Hydrophobic surface: 324.533  Hydrophilic surface: 199.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03463792
PUBCHEM-ZINC05963408