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NCID-ZINC01870470

 MMsINC code: MMs02376169
Type: Neutral
Formula: C7H5BrINO2
SMILES:   Ic1cc([N+](=O)[O-])ccc1CBr
InChI:   InChI=1/C7H5BrINO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.93 g/mol  logS: -4.23372  SlogP: 3.3607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437411  Sterimol/B1: 2.42606  Sterimol/B2: 2.50342  Sterimol/B3: 3.86883
  Sterimol/B4: 6.45717  Sterimol/L: 11.0952 
 
 Surface and Volume Properties
  Accessible surface: 381.432  Positive charged surface: 94.1787  Negative charged surface: 287.254  Volume: 185
  Hydrophobic surface: 206.783  Hydrophilic surface: 174.649
 
 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.