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PUBCHEM-ZINC00298614

 MMsINC code: MMs02651622
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1ccc(O)cc1\C=N\NC(=O)Cc1ccccc1
InChI:   InChI=1/C15H13BrN2O2/c16-14-7-6-13(19)9-12(14)10-17-18-15(20)8-11-4-2-1-3-5-11/h1-7,9-10,19H,8H2,(H,18,20)/b17-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.32806  SlogP: 2.84747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399347  Sterimol/B1: 3.38076  Sterimol/B2: 3.61403  Sterimol/B3: 3.6686
  Sterimol/B4: 4.71137  Sterimol/L: 17.1758 
 
 Surface and Volume Properties
  Accessible surface: 532.488  Positive charged surface: 295.586  Negative charged surface: 236.903  Volume: 275
  Hydrophobic surface: 420.328  Hydrophilic surface: 112.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.