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MDPI-ZINC03844653

 MMsINC code: MMs02177916
Type: Neutral
Formula: C21H14N2O3
SMILES:   o1nc(c(c1-c1ccccc1[N+](=O)[O-])-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H14N2O3/c24-23(25)18-14-8-7-13-17(18)21-19(15-9-3-1-4-10-15)20(22-26-21)16-11-5-2-6-12-16/h1-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.354 g/mol  logS: -8.0382  SlogP: 5.5838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148853  Sterimol/B1: 2.51076  Sterimol/B2: 3.4546  Sterimol/B3: 4.89386
  Sterimol/B4: 8.0086  Sterimol/L: 15.535 
 
 Surface and Volume Properties
  Accessible surface: 558.086  Positive charged surface: 271.519  Negative charged surface: 286.567  Volume: 320.375
  Hydrophobic surface: 474.347  Hydrophilic surface: 83.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.