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IBS-ZINC05218708

 MMsINC code: MMs01932385
Type: Neutral
Formula: C19H20N4O5
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OCC(=O)NN)cc1O)c1ccccc1OC
InChI:   InChI=1/C19H20N4O5/c1-11-19(28-16-6-4-3-5-15(16)26-2)18(23-22-11)13-8-7-12(9-14(13)24)27-10-17(25)21-20/h3-9,24H,10,20H2,1-2H3,(H,21,25)(H,22,23)

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Potential Energy
Epot(MMFF94)=153.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -4.3095  SlogP: 2.26032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889405  Sterimol/B1: 3.17086  Sterimol/B2: 5.15241  Sterimol/B3: 5.87707
  Sterimol/B4: 7.26065  Sterimol/L: 17.4096 
 
 Surface and Volume Properties
  Accessible surface: 651.785  Positive charged surface: 438.971  Negative charged surface: 212.814  Volume: 348.5
  Hydrophobic surface: 402.528  Hydrophilic surface: 249.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.