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CHEMBRIDGE-ZINC04754228

 MMsINC code: MMs00784107
Type: Ionized
Formula: C22H14N2O4-2
SMILES:   O=C([O-])c1cc(\N=C\c2ccc(cc2)\C=N\c2cc(ccc2)C(=O)[O-])ccc1
InChI:   InChI=1/C22H16N2O4/c25-21(26)17-3-1-5-19(11-17)23-13-15-7-9-16(10-8-15)14-24-20-6-2-4-18(12-20)22(27)28/h1-14H,(H,25,26)(H,27,28)/p-2/b23-13+,24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.364 g/mol  logS: -5.69406  SlogP: 1.9148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340113  Sterimol/B1: 2.50575  Sterimol/B2: 2.97684  Sterimol/B3: 4.7857
  Sterimol/B4: 6.23748  Sterimol/L: 21.8133 
 
 Surface and Volume Properties
  Accessible surface: 654.869  Positive charged surface: 313.61  Negative charged surface: 341.259  Volume: 346.125
  Hydrophobic surface: 445.399  Hydrophilic surface: 209.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00784106
CHEMBRIDGE-ZINC04754228