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ENAMINE-ZINC05072713

 MMsINC code: MMs01583820
Type: Tautomer
Formula: C22H16N4O3
SMILES:   OC(=O)c1ccccc1\C=N\NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H16N4O3/c27-21(26-23-13-17-7-3-4-8-18(17)22(28)29)20-12-19(24-25-20)16-10-9-14-5-1-2-6-15(14)11-16/h1-13H,(H,24,25)(H,26,27)(H,28,29)/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.395 g/mol  logS: -6.36957  SlogP: 3.692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000260476  Sterimol/B1: 2.17224  Sterimol/B2: 2.22313  Sterimol/B3: 4.80465
  Sterimol/B4: 5.03202  Sterimol/L: 22.3578 
 
 Surface and Volume Properties
  Accessible surface: 668.862  Positive charged surface: 351.248  Negative charged surface: 306.543  Volume: 353.25
  Hydrophobic surface: 438.363  Hydrophilic surface: 230.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01583819
ENAMINE-ZINC05072713