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CHEMBLOCK-ZINC01230417

MMsINC code: MMs00517721

Type: Neutral
Formula: C16H9BrClNO2
SMILES:   Brc1cc2c(nc(cc2C(O)=O)-c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C16H9BrClNO2/c17-10-3-6-14-12(7-10)13(16(20)21)8-15(19-14)9-1-4-11(18)5-2-9/h1-8H,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.6905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.61 g/mol  logS: -6.16268  SlogP: 5.0159  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.90664e-05  Sterimol/B1: 2.16445  Sterimol/B2: 2.16755  Sterimol/B3: 3.3455
  Sterimol/B4: 7.35782  Sterimol/L: 16.9041 
 
 Surface and Volume Properties
  Accessible surface: 524.306  Positive charged surface: 187.581  Negative charged surface: 325.654  Volume: 282.25
  Hydrophobic surface: 416.158  Hydrophilic surface: 108.148
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00517722
CHEMBLOCK-ZINC01230417