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PEAKDALE-ZINC01497358

 MMsINC code: MMs02610350
Type: Neutral
Formula: C17H11BrN2O2
SMILES:   Brc1cnc(Oc2ccccc2C(=O)c2ccccc2)nc1
InChI:   InChI=1/C17H11BrN2O2/c18-13-10-19-17(20-11-13)22-15-9-5-4-8-14(15)16(21)12-6-2-1-3-7-12/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.191 g/mol  logS: -5.83539  SlogP: 4.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179219  Sterimol/B1: 2.98003  Sterimol/B2: 4.16683  Sterimol/B3: 4.473
  Sterimol/B4: 7.62944  Sterimol/L: 13.999 
 
 Surface and Volume Properties
  Accessible surface: 536.522  Positive charged surface: 262.756  Negative charged surface: 273.766  Volume: 291
  Hydrophobic surface: 492.127  Hydrophilic surface: 44.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.