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APOLLO-ZINC00161233

 MMsINC code: MMs00046118
Type: Neutral
Formula: C14H15BrN2O2
SMILES:   Brc1c(n(nc1C)Cc1cc(ccc1)C(OC)=O)C
InChI:   InChI=1/C14H15BrN2O2/c1-9-13(15)10(2)17(16-9)8-11-5-4-6-12(7-11)14(18)19-3/h4-7H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.19 g/mol  logS: -3.58173  SlogP: 3.36374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121853  Sterimol/B1: 2.36294  Sterimol/B2: 4.77273  Sterimol/B3: 5.40696
  Sterimol/B4: 5.46478  Sterimol/L: 15.1935 
 
 Surface and Volume Properties
  Accessible surface: 523.853  Positive charged surface: 304.257  Negative charged surface: 219.596  Volume: 272.75
  Hydrophobic surface: 455.568  Hydrophilic surface: 68.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.