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CHEMBLOCK-ZINC01144278

 MMsINC code: MMs00516965
Type: Neutral
Formula: C22H16N2O6
SMILES:   O1C(=N\C(=C/c2oc(cc2)-c2ccc(OC)cc2[N+](=O)[O-])\C1=O)c1ccc(c
c1)C
InChI:   InChI=1/C22H16N2O6/c1-13-3-5-14(6-4-13)21-23-18(22(25)30-21)11-16-8-10-20(29-16)17-9-7-15(28-2)12-19(17)24(26)27/h3-12H,1-2H3/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.378 g/mol  logS: -8.51829  SlogP: 4.51632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258304  Sterimol/B1: 3.05099  Sterimol/B2: 3.21705  Sterimol/B3: 4.90246
  Sterimol/B4: 7.36268  Sterimol/L: 20.7764 
 
 Surface and Volume Properties
  Accessible surface: 657.285  Positive charged surface: 375.245  Negative charged surface: 282.04  Volume: 360.5
  Hydrophobic surface: 534.472  Hydrophilic surface: 122.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.