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CHEMBRIDGE-ZINC01169010

 MMsINC code: MMs00678816
Type: Neutral
Formula: C14H12BrClN2O2
SMILES:   Brc1cc(Cl)c(OCC(=O)NCc2cccnc2)cc1
InChI:   InChI=1/C14H12BrClN2O2/c15-11-3-4-13(12(16)6-11)20-9-14(19)18-8-10-2-1-5-17-7-10/h1-7H,8-9H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.619 g/mol  logS: -3.94227  SlogP: 3.4591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370139  Sterimol/B1: 2.58056  Sterimol/B2: 3.35703  Sterimol/B3: 4.6472
  Sterimol/B4: 5.74074  Sterimol/L: 18.1205 
 
 Surface and Volume Properties
  Accessible surface: 557.699  Positive charged surface: 276.576  Negative charged surface: 281.123  Volume: 281
  Hydrophobic surface: 482.951  Hydrophilic surface: 74.748
 
 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.