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MDPI-ZINC03852486

 MMsINC code: MMs02183910
Type: Neutral
Formula: C12H8N4O4
SMILES:   O=[N+]([O-])c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H8N4O4/c17-15(18)11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)16(19)20/h1-8H/b14-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.22 g/mol  logS: -4.85814  SlogP: 3.9184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979885  Sterimol/B1: 2.25498  Sterimol/B2: 3.87244  Sterimol/B3: 4.07941
  Sterimol/B4: 5.21419  Sterimol/L: 13.1167 
 
 Surface and Volume Properties
  Accessible surface: 442.999  Positive charged surface: 145.752  Negative charged surface: 297.247  Volume: 221.625
  Hydrophobic surface: 278.059  Hydrophilic surface: 164.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.