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CHEMBRIDGE-ZINC04200272

 MMsINC code: MMs00766307
Type: Neutral
Formula: C23H16N4O4
SMILES:   O(\N=C(/N)\c1ccc([N+](=O)[O-])cc1)C(=O)c1cc(nc2c1cccc2)-c1cc
ccc1
InChI:   InChI=1/C23H16N4O4/c24-22(16-10-12-17(13-11-16)27(29)30)26-31-23(28)19-14-21(15-6-2-1-3-7-15)25-20-9-5-4-8-18(19)20/h1-14H,(H2,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.405 g/mol  logS: -7.70218  SlogP: 4.2873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000409462  Sterimol/B1: 2.1473  Sterimol/B2: 2.26635  Sterimol/B3: 2.4575
  Sterimol/B4: 11.1755  Sterimol/L: 19.697 
 
 Surface and Volume Properties
  Accessible surface: 676.607  Positive charged surface: 307.652  Negative charged surface: 357.884  Volume: 370.875
  Hydrophobic surface: 481.878  Hydrophilic surface: 194.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.