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ASINEX-ZINC00459943

 MMsINC code: MMs00135644
Type: Neutral
Formula: C20H14N2O4
SMILES:   O=C1N(c2cc(ccc2C)C)C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2
InChI:   InChI=1/C20H14N2O4/c1-11-6-7-12(2)17(10-11)21-19(23)14-5-3-4-13-16(22(25)26)9-8-15(18(13)14)20(21)24/h3-10H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.342 g/mol  logS: -7.06109  SlogP: 4.16544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140228  Sterimol/B1: 2.22953  Sterimol/B2: 4.37168  Sterimol/B3: 5.3337
  Sterimol/B4: 7.01846  Sterimol/L: 15.6549 
 
 Surface and Volume Properties
  Accessible surface: 550.27  Positive charged surface: 255.65  Negative charged surface: 284.117  Volume: 308.75
  Hydrophobic surface: 427.531  Hydrophilic surface: 122.739
 
 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.