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CHEMBRIDGE-ZINC02910227

 MMsINC code: MMs00740593
Type: Tautomer
Formula: C19H19N3O4
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)\C=C(\O)/NCCc1ccccc1
InChI:   InChI=1/C19H19N3O4/c23-17(20-11-10-14-4-2-1-3-5-14)12-18(24)22-21-13-15-6-8-16(9-7-15)19(25)26/h1-9,12-13,20,23H,10-11H2,(H,22,24)(H,25,26)/b17-12+,21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -3.57182  SlogP: 2.06657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202777  Sterimol/B1: 3.55302  Sterimol/B2: 3.70582  Sterimol/B3: 3.7476
  Sterimol/B4: 7.57728  Sterimol/L: 21.3043 
 
 Surface and Volume Properties
  Accessible surface: 668.042  Positive charged surface: 401.475  Negative charged surface: 266.567  Volume: 335.375
  Hydrophobic surface: 443.49  Hydrophilic surface: 224.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs00740590
CHEMBRIDGE-ZINC02910227