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MDPI-ZINC03844559

 MMsINC code: MMs02177822
Type: Neutral
Formula: C24H16N6O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])c(cc1-c1nc2c(nc1C)cccc2)-c1nc2
c(nc1C)cccc2
InChI:   InChI=1/C24H16N6O4/c1-13-23(27-19-9-5-3-7-17(19)25-13)15-11-16(22(30(33)34)12-21(15)29(31)32)24-14(2)26-18-8-4-6-10-20(18)28-24/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.43 g/mol  logS: -6.98088  SlogP: 5.34024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143644  Sterimol/B1: 2.37219  Sterimol/B2: 4.72828  Sterimol/B3: 5.54007
  Sterimol/B4: 7.74365  Sterimol/L: 18.4085 
 
 Surface and Volume Properties
  Accessible surface: 683.755  Positive charged surface: 329.762  Negative charged surface: 352.298  Volume: 395.125
  Hydrophobic surface: 497.087  Hydrophilic surface: 186.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.