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PUBCHEM-ZINC02388535

 MMsINC code: MMs02886812
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1cc(C(=O)N\N=C\c2ccccc2OC)c(OCC)cc1
InChI:   InChI=1/C17H17BrN2O3/c1-3-23-16-9-8-13(18)10-14(16)17(21)20-19-11-12-6-4-5-7-15(12)22-2/h4-11H,3H2,1-2H3,(H,20,21)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -5.05651  SlogP: 3.6203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00680621  Sterimol/B1: 2.07295  Sterimol/B2: 2.37856  Sterimol/B3: 2.38644
  Sterimol/B4: 10.421  Sterimol/L: 16.126 
 
 Surface and Volume Properties
  Accessible surface: 616.846  Positive charged surface: 367.337  Negative charged surface: 249.509  Volume: 320.625
  Hydrophobic surface: 530.027  Hydrophilic surface: 86.819
 
 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.