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MAYBRIDGE-ZINC03119322

 MMsINC code: MMs02160380
Type: Neutral
Formula: C20H15BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2Oc2ccccc2)c(O)cc1
InChI:   InChI=1/C20H15BrN2O3/c21-15-10-11-18(24)14(12-15)13-22-23-20(25)17-8-4-5-9-19(17)26-16-6-2-1-3-7-16/h1-13,24H,(H,23,25)/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.255 g/mol  logS: -6.0493  SlogP: 4.7109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247122  Sterimol/B1: 2.5592  Sterimol/B2: 3.47243  Sterimol/B3: 3.68432
  Sterimol/B4: 8.27947  Sterimol/L: 19.8994 
 
 Surface and Volume Properties
  Accessible surface: 639.326  Positive charged surface: 321.547  Negative charged surface: 317.779  Volume: 346.5
  Hydrophobic surface: 537.959  Hydrophilic surface: 101.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.