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MDPI-ZINC04265914

 MMsINC code: MMs02185441
Type: Neutral
Formula: C20H16N6O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1\C=N\Nc1ccccc1)\C=N/Nc1cc
ccc1
InChI:   InChI=1/C20H16N6O4/c27-25(28)19-12-20(26(29)30)16(14-22-24-18-9-5-2-6-10-18)11-15(19)13-21-23-17-7-3-1-4-8-17/h1-14,23-24H/b21-13-,22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.386 g/mol  logS: -6.2094  SlogP: 4.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383339  Sterimol/B1: 2.22227  Sterimol/B2: 4.01575  Sterimol/B3: 4.50284
  Sterimol/B4: 8.21822  Sterimol/L: 16.0593 
 
 Surface and Volume Properties
  Accessible surface: 599.473  Positive charged surface: 292.368  Negative charged surface: 307.105  Volume: 356.75
  Hydrophobic surface: 384.396  Hydrophilic surface: 215.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.