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CHEMSTAR-ZINC00143152

 MMsINC code: MMs01073202
Type: Tautomer
Formula: C15H12BrNO2
SMILES:   Brc1ccc(N/C(/O)=C\C(=O)c2ccccc2)cc1
InChI:   InChI=1/C15H12BrNO2/c16-12-6-8-13(9-7-12)17-15(19)10-14(18)11-4-2-1-3-5-11/h1-10,17,19H/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.17 g/mol  logS: -4.60684  SlogP: 4.1433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565844  Sterimol/B1: 3.47635  Sterimol/B2: 3.59795  Sterimol/B3: 3.69597
  Sterimol/B4: 4.70082  Sterimol/L: 16.6023 
 
 Surface and Volume Properties
  Accessible surface: 502.397  Positive charged surface: 224.563  Negative charged surface: 277.834  Volume: 263
  Hydrophobic surface: 427.82  Hydrophilic surface: 74.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01073201
CHEMSTAR-ZINC00143152