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CHEMBRIDGE-ZINC01050631

 MMsINC code: MMs00653060
Type: Neutral
Formula: C15H14BrClN2O2
SMILES:   Brc1oc(cc1)C(=O)Nc1cccc(Cl)c1N1CCCC1
InChI:   InChI=1/C15H14BrClN2O2/c16-13-7-6-12(21-13)15(20)18-11-5-3-4-10(17)14(11)19-8-1-2-9-19/h3-7H,1-2,8-9H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.646 g/mol  logS: -5.72217  SlogP: 4.548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073813  Sterimol/B1: 2.55975  Sterimol/B2: 3.16293  Sterimol/B3: 3.54428
  Sterimol/B4: 9.13133  Sterimol/L: 14.0321 
 
 Surface and Volume Properties
  Accessible surface: 545.912  Positive charged surface: 270.881  Negative charged surface: 275.032  Volume: 290.125
  Hydrophobic surface: 485.112  Hydrophilic surface: 60.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.