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PUBCHEM-ZINC05604124

 MMsINC code: MMs03321814
Type: Neutral
Formula: C17H12N2O4
SMILES:   O(c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C17H12N2O4/c20-15-14(16(21)19-17(22)18-15)10-11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-10H,(H2,18,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.293 g/mol  logS: -4.59381  SlogP: 2.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416692  Sterimol/B1: 2.15823  Sterimol/B2: 3.57807  Sterimol/B3: 4.41315
  Sterimol/B4: 4.54401  Sterimol/L: 17.0242 
 
 Surface and Volume Properties
  Accessible surface: 517.658  Positive charged surface: 286.855  Negative charged surface: 230.802  Volume: 273.5
  Hydrophobic surface: 335.584  Hydrophilic surface: 182.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.