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NCID-ZINC01732277

 MMsINC code: MMs02355042
Type: Ionized
Formula: C7H4BrINO2-
SMILES:   Ic1cc(C(=O)[O-])c(N)c(Br)c1
InChI:   InChI=1/C7H5BrINO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.922 g/mol  logS: -3.41752  SlogP: 0.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.38479e-08  Sterimol/B1: 2.35747  Sterimol/B2: 2.35853  Sterimol/B3: 3.32242
  Sterimol/B4: 6.84904  Sterimol/L: 10.834 
 
 Surface and Volume Properties
  Accessible surface: 374.844  Positive charged surface: 88.6322  Negative charged surface: 286.212  Volume: 182.875
  Hydrophobic surface: 257.459  Hydrophilic surface: 117.385
 
 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:


MMs02355041
NCID-ZINC01732277