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AURORAFEINCHEMIE-ZINC03956893

 MMsINC code: MMs00458631
Type: Neutral
Formula: C21H16N2O3
SMILES:   OC(=O)c1ccccc1C(=O)NN=C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H16N2O3/c24-20(17-13-7-8-14-18(17)21(25)26)23-22-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,23,24)(H,25,26)

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Potential Energy
Epot(MMFF94)=130.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.37 g/mol  logS: -5.57425  SlogP: 3.5672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892554  Sterimol/B1: 2.52837  Sterimol/B2: 3.04943  Sterimol/B3: 4.70332
  Sterimol/B4: 9.13814  Sterimol/L: 16.1019 
 
 Surface and Volume Properties
  Accessible surface: 603.173  Positive charged surface: 321.497  Negative charged surface: 281.676  Volume: 325.875
  Hydrophobic surface: 482.009  Hydrophilic surface: 121.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00458632
AURORAFEINCHEMIE-ZINC03956893