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PUBCHEM-ZINC06180464

 MMsINC code: MMs03584576
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)Cc2ccccc2)c(OC)cc1OC
InChI:   InChI=1/C17H17BrN2O3/c1-22-15-10-16(23-2)14(18)9-13(15)11-19-20-17(21)8-12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3,(H,20,21)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -4.79077  SlogP: 3.15907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351823  Sterimol/B1: 2.01545  Sterimol/B2: 3.61444  Sterimol/B3: 3.62278
  Sterimol/B4: 7.17199  Sterimol/L: 17.6941 
 
 Surface and Volume Properties
  Accessible surface: 616.341  Positive charged surface: 394.096  Negative charged surface: 222.245  Volume: 319.625
  Hydrophobic surface: 543.981  Hydrophilic surface: 72.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.