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MDPI-ZINC04265836

 MMsINC code: MMs02185418
Type: Neutral
Formula: C21H16N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1\C=C/c1ccccc1\C=N/Nc1ccccc
1
InChI:   InChI=1/C21H16N4O4/c26-24(27)20-13-12-17(21(14-20)25(28)29)11-10-16-6-4-5-7-18(16)15-22-23-19-8-2-1-3-9-19/h1-15,23H/b11-10-,22-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.383 g/mol  logS: -7.1481  SlogP: 5.1194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14853  Sterimol/B1: 3.15157  Sterimol/B2: 4.38222  Sterimol/B3: 5.20316
  Sterimol/B4: 7.07832  Sterimol/L: 15.8005 
 
 Surface and Volume Properties
  Accessible surface: 590.591  Positive charged surface: 261.733  Negative charged surface: 328.857  Volume: 351.375
  Hydrophobic surface: 396.332  Hydrophilic surface: 194.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.