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CHEMBRIDGE-ZINC04170130

 MMsINC code: MMs00764362
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1ccc(cc1)/C(=N/OC(=O)COc1ccccc1)/N
InChI:   InChI=1/C15H13BrN2O3/c16-12-8-6-11(7-9-12)15(17)18-21-14(19)10-20-13-4-2-1-3-5-13/h1-9H,10H2,(H2,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -5.09544  SlogP: 2.6916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00198998  Sterimol/B1: 2.37406  Sterimol/B2: 2.37603  Sterimol/B3: 3.97102
  Sterimol/B4: 4.4679  Sterimol/L: 19.8547 
 
 Surface and Volume Properties
  Accessible surface: 577.045  Positive charged surface: 276.026  Negative charged surface: 301.019  Volume: 286.5
  Hydrophobic surface: 456.547  Hydrophilic surface: 120.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.