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PUBCHEM-ZINC05575663

 MMsINC code: MMs03311592
Type: Neutral
Formula: C18H16N3O4+
SMILES:   O(C(=O)c1ccc(cc1)Cn1cc[n+](c1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H16N3O4/c1-19-10-11-20(13-19)12-14-2-4-15(5-3-14)18(22)25-17-8-6-16(7-9-17)21(23)24/h2-11,13H,12H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.343 g/mol  logS: -4.42492  SlogP: 3.1139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577272  Sterimol/B1: 2.45179  Sterimol/B2: 2.87569  Sterimol/B3: 4.96558
  Sterimol/B4: 6.06926  Sterimol/L: 19.455 
 
 Surface and Volume Properties
  Accessible surface: 604.985  Positive charged surface: 382.797  Negative charged surface: 222.188  Volume: 314
  Hydrophobic surface: 408.013  Hydrophilic surface: 196.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.