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PUBCHEM-ZINC01011279

 MMsINC code: MMs02756406
Type: Neutral
Formula: C19H19N3O4
SMILES:   Oc1ccccc1C1NC(=O)/C(/Nc2c1cccc2)=C(/NC(OC)=O)\C
InChI:   InChI=1/C19H19N3O4/c1-11(20-19(25)26-2)16-18(24)22-17(13-8-4-6-10-15(13)23)12-7-3-5-9-14(12)21-16/h3-10,17,21,23H,1-2H3,(H,20,25)(H,22,24)/b16-11+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -3.77593  SlogP: 2.7063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210258  Sterimol/B1: 2.75225  Sterimol/B2: 3.58644  Sterimol/B3: 5.88983
  Sterimol/B4: 6.90903  Sterimol/L: 15.5564 
 
 Surface and Volume Properties
  Accessible surface: 548.325  Positive charged surface: 362.2  Negative charged surface: 186.125  Volume: 323.125
  Hydrophobic surface: 406.753  Hydrophilic surface: 141.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.