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CHEMBLOCK-ZINC00060384

 MMsINC code: MMs00491999
Type: Neutral
Formula: C16H13BrN2O
SMILES:   Brc1cc\2c(NC(=O)/C/2=N\c2ccccc2CC)cc1
InChI:   InChI=1/C16H13BrN2O/c1-2-10-5-3-4-6-13(10)18-15-12-9-11(17)7-8-14(12)19-16(15)20/h3-9H,2H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=75.5993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.197 g/mol  logS: -5.72543  SlogP: 4.08437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667776  Sterimol/B1: 2.44618  Sterimol/B2: 3.29839  Sterimol/B3: 3.34563
  Sterimol/B4: 7.34444  Sterimol/L: 13.9419 
 
 Surface and Volume Properties
  Accessible surface: 520.561  Positive charged surface: 263.771  Negative charged surface: 256.791  Volume: 277.375
  Hydrophobic surface: 429.449  Hydrophilic surface: 91.112
 
 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.