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PUBCHEM-ZINC05793919

 MMsINC code: MMs03388855
Type: Neutral
Formula: C20H18N4O6
SMILES:   Oc1ccccc1C(=O)NCC(=O)N=Nc1c2c(n(CC(OC)=O)c1O)cccc2
InChI:   InChI=1/C20H18N4O6/c1-30-17(27)11-24-14-8-4-2-6-12(14)18(20(24)29)23-22-16(26)10-21-19(28)13-7-3-5-9-15(13)25/h2-9,25,29H,10-11H2,1H3,(H,21,28)/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.386 g/mol  logS: -3.96104  SlogP: 2.5322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0186867  Sterimol/B1: 2.17056  Sterimol/B2: 2.27967  Sterimol/B3: 4.53239
  Sterimol/B4: 9.98262  Sterimol/L: 20.0444 
 
 Surface and Volume Properties
  Accessible surface: 698.891  Positive charged surface: 428.725  Negative charged surface: 264.935  Volume: 363.375
  Hydrophobic surface: 501.526  Hydrophilic surface: 197.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.