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PUBCHEM-ZINC02948800

 MMsINC code: MMs02964906
Type: Tautomer
Formula: C21H18BrN3O3
SMILES:   Brc1ccc(NC(=O)\C=C(/NNC(=O)c2cc3c(cc2O)cccc3)\C)cc1
InChI:   InChI=1/C21H18BrN3O3/c1-13(10-20(27)23-17-8-6-16(22)7-9-17)24-25-21(28)18-11-14-4-2-3-5-15(14)12-19(18)26/h2-12,24,26H,1H3,(H,23,27)(H,25,28)/b13-10+

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Potential Energy
Epot(MMFF94)=131.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.297 g/mol  logS: -6.40978  SlogP: 4.0848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193701  Sterimol/B1: 2.40826  Sterimol/B2: 2.82905  Sterimol/B3: 3.84463
  Sterimol/B4: 9.44662  Sterimol/L: 20.1298 
 
 Surface and Volume Properties
  Accessible surface: 679.923  Positive charged surface: 322.838  Negative charged surface: 346.073  Volume: 370
  Hydrophobic surface: 547.703  Hydrophilic surface: 132.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs02964905
PUBCHEM-ZINC02948800