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PEAKDALE-ZINC01495483

 MMsINC code: MMs02609388
Type: Neutral
Formula: C16H12BrN3O
SMILES:   Brc1cnc(nc1)Nc1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C16H12BrN3O/c17-12-10-18-16(19-11-12)20-13-6-8-15(9-7-13)21-14-4-2-1-3-5-14/h1-11H,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.196 g/mol  logS: -5.3829  SlogP: 4.775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688114  Sterimol/B1: 2.96416  Sterimol/B2: 4.01344  Sterimol/B3: 4.77828
  Sterimol/B4: 4.86062  Sterimol/L: 17.5936 
 
 Surface and Volume Properties
  Accessible surface: 547.156  Positive charged surface: 291.659  Negative charged surface: 255.497  Volume: 283.875
  Hydrophobic surface: 497.365  Hydrophilic surface: 49.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.