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CHEMBLOCK-ZINC02163655

 MMsINC code: MMs00529653
Type: Neutral
Formula: C22H16N2O4
SMILES:   OC(=O)c1ccccc1\N=C\c1ccc(cc1)\C=N\c1ccccc1C(O)=O
InChI:   InChI=1/C22H16N2O4/c25-21(26)17-5-1-3-7-19(17)23-13-15-9-11-16(12-10-15)14-24-20-8-4-2-6-18(20)22(27)28/h1-14H,(H,25,26)(H,27,28)/b23-13+,24-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -5.17316  SlogP: 4.5842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618085  Sterimol/B1: 3.71156  Sterimol/B2: 4.17249  Sterimol/B3: 4.77405
  Sterimol/B4: 5.07295  Sterimol/L: 20.3403 
 
 Surface and Volume Properties
  Accessible surface: 648.838  Positive charged surface: 383.595  Negative charged surface: 265.243  Volume: 350.75
  Hydrophobic surface: 456.464  Hydrophilic surface: 192.374
 
 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


MMs00529654
CHEMBLOCK-ZINC02163655