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CHEMBRIDGE-ZINC00434772

 MMsINC code: MMs00614069
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(ccc1OC)\C=N\NC(=O)c1ccccc1
InChI:   InChI=1/C15H13BrN2O2/c1-20-14-8-7-11(9-13(14)16)10-17-18-15(19)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19)/b17-10+

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Potential Energy
Epot(MMFF94)=90.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.67892  SlogP: 3.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00210498  Sterimol/B1: 2.37369  Sterimol/B2: 2.3767  Sterimol/B3: 3.76909
  Sterimol/B4: 5.62671  Sterimol/L: 18.6981 
 
 Surface and Volume Properties
  Accessible surface: 550.858  Positive charged surface: 292.746  Negative charged surface: 258.113  Volume: 277.125
  Hydrophobic surface: 472.38  Hydrophilic surface: 78.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.