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PUBCHEM-ZINC03068108

 MMsINC code: MMs02988911
Type: Neutral
Formula: C20H12N2O4
SMILES:   OC(=O)c1cc(nc2c1c1c(cc2)cccc1)-c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C20H12N2O4/c23-20(24)15-11-17(14-7-3-4-8-18(14)22(25)26)21-16-10-9-12-5-1-2-6-13(12)19(15)16/h1-11H,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.326 g/mol  logS: -7.00611  SlogP: 4.6614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617994  Sterimol/B1: 3.39618  Sterimol/B2: 4.14225  Sterimol/B3: 4.50996
  Sterimol/B4: 5.65473  Sterimol/L: 16.3202 
 
 Surface and Volume Properties
  Accessible surface: 537.016  Positive charged surface: 245.349  Negative charged surface: 275.177  Volume: 302.375
  Hydrophobic surface: 382.921  Hydrophilic surface: 154.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02988912
PUBCHEM-ZINC03068108