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PUBCHEM-ZINC01188334

 MMsINC code: MMs02785104
Type: Neutral
Formula: C22H17N3O5
SMILES:   Oc1cc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2cc([N+](=O)[O-])ccc2)ccc
1
InChI:   InChI=1/C22H17N3O5/c26-19-11-5-9-17(14-19)23-22(28)20(24-21(27)16-7-2-1-3-8-16)13-15-6-4-10-18(12-15)25(29)30/h1-14,26H,(H,23,28)(H,24,27)/b20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.394 g/mol  logS: -6.29499  SlogP: 3.71  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822442  Sterimol/B1: 3.7379  Sterimol/B2: 4.67181  Sterimol/B3: 5.79267
  Sterimol/B4: 6.29131  Sterimol/L: 16.5454 
 
 Surface and Volume Properties
  Accessible surface: 633.491  Positive charged surface: 323.659  Negative charged surface: 309.832  Volume: 359.875
  Hydrophobic surface: 461.145  Hydrophilic surface: 172.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.