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IBS-ZINC01691798

 MMsINC code: MMs01771815
Type: Tautomer
Formula: C19H18Br2N4O4
SMILES:   Brc1cc(\C=N\NC(=O)CCCC(=O)N\N=C/c2cc(Br)ccc2O)c(O)cc1
InChI:   InChI=1/C19H18Br2N4O4/c20-14-4-6-16(26)12(8-14)10-22-24-18(28)2-1-3-19(29)25-23-11-13-9-15(21)5-7-17(13)27/h4-11,26-27H,1-3H2,(H,24,28)(H,25,29)/b22-10-,23-11+

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Potential Energy
Epot(MMFF94)=142.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.185 g/mol  logS: -5.37245  SlogP: 3.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00972202  Sterimol/B1: 3.27181  Sterimol/B2: 3.44188  Sterimol/B3: 3.75348
  Sterimol/B4: 5.78781  Sterimol/L: 23.7204 
 
 Surface and Volume Properties
  Accessible surface: 751.575  Positive charged surface: 378.209  Negative charged surface: 373.366  Volume: 397.75
  Hydrophobic surface: 514.677  Hydrophilic surface: 236.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01771814
IBS-ZINC01691798