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ENAMINE-ZINC00253968

 MMsINC code: MMs01227693
Type: Neutral
Formula: C16H15BrN2O2
SMILES:   Brc1ccccc1C(=O)N\N=C\c1ccc(OCC)cc1
InChI:   InChI=1/C16H15BrN2O2/c1-2-21-13-9-7-12(8-10-13)11-18-19-16(20)14-5-3-4-6-15(14)17/h3-11H,2H2,1H3,(H,19,20)/b18-11+

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Potential Energy
Epot(MMFF94)=97.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.212 g/mol  logS: -5.00613  SlogP: 3.6117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00345991  Sterimol/B1: 2.37535  Sterimol/B2: 2.37551  Sterimol/B3: 4.59146
  Sterimol/B4: 5.51222  Sterimol/L: 19.2926 
 
 Surface and Volume Properties
  Accessible surface: 575.081  Positive charged surface: 308.099  Negative charged surface: 266.982  Volume: 295.375
  Hydrophobic surface: 482.985  Hydrophilic surface: 92.096
 
 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.