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PEAKDALE-ZINC01497342

 MMsINC code: MMs02610335
Type: Neutral
Formula: C16H11BrN2O2
SMILES:   Brc1cnc(Oc2ccc(Oc3ccccc3)cc2)nc1
InChI:   InChI=1/C16H11BrN2O2/c17-12-10-18-16(19-11-12)21-15-8-6-14(7-9-15)20-13-4-2-1-3-5-13/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.18 g/mol  logS: -5.54529  SlogP: 4.8237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523372  Sterimol/B1: 2.86551  Sterimol/B2: 3.19733  Sterimol/B3: 4.41813
  Sterimol/B4: 4.59205  Sterimol/L: 17.8624 
 
 Surface and Volume Properties
  Accessible surface: 544.037  Positive charged surface: 280.768  Negative charged surface: 263.269  Volume: 280.625
  Hydrophobic surface: 516.232  Hydrophilic surface: 27.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.