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PEAKDALE-ZINC01504465

 MMsINC code: MMs02613742
Type: Neutral
Formula: C16H13BrN2O
SMILES:   Brc1ccc(-n2ncc(c2)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C16H13BrN2O/c1-20-16-8-2-12(3-9-16)13-10-18-19(11-13)15-6-4-14(17)5-7-15/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.197 g/mol  logS: -5.10594  SlogP: 4.3104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00277065  Sterimol/B1: 2.37478  Sterimol/B2: 2.37532  Sterimol/B3: 2.98893
  Sterimol/B4: 6.10339  Sterimol/L: 18.3336 
 
 Surface and Volume Properties
  Accessible surface: 532.183  Positive charged surface: 259.479  Negative charged surface: 272.704  Volume: 280.25
  Hydrophobic surface: 491.42  Hydrophilic surface: 40.763
 
 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.