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PUBCHEM-ZINC05963408

 MMsINC code: MMs03463792
Type: Neutral
Formula: C16H16N2O4
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)/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -3.71409  SlogP: 4.3348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447368  Sterimol/B1: 2.36686  Sterimol/B2: 2.58483  Sterimol/B3: 4.88154
  Sterimol/B4: 8.82993  Sterimol/L: 14.5487 
 
 Surface and Volume Properties
  Accessible surface: 550.866  Positive charged surface: 326.578  Negative charged surface: 224.288  Volume: 278.75
  Hydrophobic surface: 317.777  Hydrophilic surface: 233.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03463793
PUBCHEM-ZINC05963408