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CHEMBRIDGE-ZINC04990618

 MMsINC code: MMs00822952
Type: Neutral
Formula: C16H15BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C(/C)\c1ccc(OC)cc1
InChI:   InChI=1/C16H15BrN2O2/c1-11(12-6-8-15(21-2)9-7-12)18-19-16(20)13-4-3-5-14(17)10-13/h3-10H,1-2H3,(H,19,20)/b18-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.212 g/mol  logS: -4.98508  SlogP: 3.6117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035491  Sterimol/B1: 2.32965  Sterimol/B2: 2.6751  Sterimol/B3: 3.29807
  Sterimol/B4: 9.67478  Sterimol/L: 14.8329 
 
 Surface and Volume Properties
  Accessible surface: 546.322  Positive charged surface: 285.792  Negative charged surface: 260.53  Volume: 294.125
  Hydrophobic surface: 476.197  Hydrophilic surface: 70.125
 
 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.