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NCID-ZINC01610386

 MMsINC code: MMs02261205
Type: Neutral
Formula: C7H5BrINO2
SMILES:   Ic1c([N+](=O)[O-])cc(cc1Br)C
InChI:   InChI=1/C7H5BrINO2/c1-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.93 g/mol  logS: -4.73094  SlogP: 3.27032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210008  Sterimol/B1: 2.35808  Sterimol/B2: 2.51221  Sterimol/B3: 3.88375
  Sterimol/B4: 6.36349  Sterimol/L: 10.48 
 
 Surface and Volume Properties
  Accessible surface: 375.422  Positive charged surface: 102.205  Negative charged surface: 273.217  Volume: 184.625
  Hydrophobic surface: 308.327  Hydrophilic surface: 67.095
 
 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.