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PUBCHEM-ZINC06449982

 MMsINC code: MMs03739231
Type: Neutral
Formula: C22H14N2O5
SMILES:   O1C(=N\C(=C/c2ccc(cc2)\C=C/c2oc([N+](=O)[O-])cc2)\C1=O)c1ccc
cc1
InChI:   InChI=1/C22H14N2O5/c25-22-19(23-21(29-22)17-4-2-1-3-5-17)14-16-8-6-15(7-9-16)10-11-18-12-13-20(28-18)24(26)27/h1-14H/b11-10-,19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.363 g/mol  logS: -8.15735  SlogP: 4.7027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643886  Sterimol/B1: 3.60503  Sterimol/B2: 4.27607  Sterimol/B3: 5.09997
  Sterimol/B4: 5.55814  Sterimol/L: 18.9251 
 
 Surface and Volume Properties
  Accessible surface: 614.055  Positive charged surface: 311.042  Negative charged surface: 303.013  Volume: 347.75
  Hydrophobic surface: 478.996  Hydrophilic surface: 135.059
 
 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.