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CHEMBRIDGE-ZINC02916869

 MMsINC code: MMs00741214
Type: Neutral
Formula: C17H14BrN3O
SMILES:   Brc1ccc(cc1)C(=O)n1nc(Nc2ccccc2)cc1C
InChI:   InChI=1/C17H14BrN3O/c1-12-11-16(19-15-5-3-2-4-6-15)20-21(12)17(22)13-7-9-14(18)10-8-13/h2-11H,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=97.4287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.223 g/mol  logS: -5.2055  SlogP: 4.38612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342151  Sterimol/B1: 2.3806  Sterimol/B2: 2.72451  Sterimol/B3: 2.83159
  Sterimol/B4: 11.2604  Sterimol/L: 12.9874 
 
 Surface and Volume Properties
  Accessible surface: 536.953  Positive charged surface: 246.328  Negative charged surface: 290.625  Volume: 298.5
  Hydrophobic surface: 469.908  Hydrophilic surface: 67.045
 
 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.