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PUBCHEM-ZINC06282484

 MMsINC code: MMs03658137
Type: Neutral
Formula: C22H16N4O6
SMILES:   O(C)c1ccc([N+](=O)[O-])cc1-c1[nH]c(nc1-c1ccccc1)-c1cc([N+](=
O)[O-])ccc1O
InChI:   InChI=1/C22H16N4O6/c1-32-19-10-8-15(26(30)31)12-17(19)21-20(13-5-3-2-4-6-13)23-22(24-21)16-11-14(25(28)29)7-9-18(16)27/h2-12,27H,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.392 g/mol  logS: -8.73401  SlogP: 4.9413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142238  Sterimol/B1: 2.17157  Sterimol/B2: 6.27579  Sterimol/B3: 6.42018
  Sterimol/B4: 7.70436  Sterimol/L: 16.271 
 
 Surface and Volume Properties
  Accessible surface: 666.849  Positive charged surface: 337.924  Negative charged surface: 328.925  Volume: 375.875
  Hydrophobic surface: 444.714  Hydrophilic surface: 222.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.