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PUBCHEM-ZINC04817749

 MMsINC code: MMs03174518
Type: Neutral
Formula: C22H12N2O3
SMILES:   O=C1c2c(ccc3c2[nH]nc3C(=O)c2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C22H12N2O3/c25-20(12-6-2-1-3-7-12)19-16-11-10-15-17(18(16)23-24-19)22(27)14-9-5-4-8-13(14)21(15)26/h1-11H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.349 g/mol  logS: -6.39345  SlogP: 3.5693  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.113e-07  Sterimol/B1: 2.09771  Sterimol/B2: 2.10291  Sterimol/B3: 3.26947
  Sterimol/B4: 6.08672  Sterimol/L: 18.6736 
 
 Surface and Volume Properties
  Accessible surface: 567.082  Positive charged surface: 289.037  Negative charged surface: 272.206  Volume: 317
  Hydrophobic surface: 427.961  Hydrophilic surface: 139.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.