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CHEMBLOCK-ZINC00105744

 MMsINC code: MMs00498262
Type: Neutral
Formula: C13H13BrN2O3
SMILES:   BrC=1C(=O)NC(=O)N(COCc2ccccc2)C=1C
InChI:   InChI=1/C13H13BrN2O3/c1-9-11(14)12(17)15-13(18)16(9)8-19-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.162 g/mol  logS: -3.38834  SlogP: 2.7142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167241  Sterimol/B1: 2.4202  Sterimol/B2: 3.48462  Sterimol/B3: 5.62366
  Sterimol/B4: 5.71219  Sterimol/L: 13.6876 
 
 Surface and Volume Properties
  Accessible surface: 492.458  Positive charged surface: 242.022  Negative charged surface: 250.436  Volume: 255.75
  Hydrophobic surface: 366.649  Hydrophilic surface: 125.809
 
 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.