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PUBCHEM-ZINC00391006

 MMsINC code: MMs02671844
Type: Ionized
Formula: C9H8Br2NO2-
SMILES:   Brc1c(C)c(C(=O)[O-])c(N)c(C)c1Br
InChI:   InChI=1/C9H9Br2NO2/c1-3-5(9(13)14)8(12)4(2)7(11)6(3)10/h12H2,1-2H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.976 g/mol  logS: -3.83733  SlogP: 1.77414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366409  Sterimol/B1: 2.08884  Sterimol/B2: 2.69027  Sterimol/B3: 5.01373
  Sterimol/B4: 5.46434  Sterimol/L: 9.813 
 
 Surface and Volume Properties
  Accessible surface: 397.019  Positive charged surface: 148.655  Negative charged surface: 248.364  Volume: 210.25
  Hydrophobic surface: 288.477  Hydrophilic surface: 108.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02671843
PUBCHEM-ZINC00391006