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PUBCHEM-ZINC05482691

 MMsINC code: MMs03282324
Type: Neutral
Formula: C12H15BrN2O
SMILES:   Brc1cc(cnc1)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C12H15BrN2O/c1-9-2-4-15(5-3-9)12(16)10-6-11(13)8-14-7-10/h6-9H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.169 g/mol  logS: -2.52664  SlogP: 2.7162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117164  Sterimol/B1: 2.51763  Sterimol/B2: 3.65386  Sterimol/B3: 4.36138
  Sterimol/B4: 5.43009  Sterimol/L: 13.1923 
 
 Surface and Volume Properties
  Accessible surface: 455.431  Positive charged surface: 282.879  Negative charged surface: 172.553  Volume: 237.125
  Hydrophobic surface: 386.786  Hydrophilic surface: 68.645
 
 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.