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NCID-ZINC01675942

 MMsINC code: MMs02311229
Type: Neutral
Formula: C6H3BrINO2
SMILES:   Ic1cc([N+](=O)[O-])ccc1Br
InChI:   InChI=1/C6H3BrINO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.903 g/mol  logS: -4.25702  SlogP: 2.9619  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.10961e-07  Sterimol/B1: 2.35666  Sterimol/B2: 2.35934  Sterimol/B3: 2.65609
  Sterimol/B4: 6.22839  Sterimol/L: 10.8008 
 
 Surface and Volume Properties
  Accessible surface: 358.79  Positive charged surface: 69.6656  Negative charged surface: 289.124  Volume: 168
  Hydrophobic surface: 275.92  Hydrophilic surface: 82.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.