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PUBCHEM-ZINC05568388

 MMsINC code: MMs03309258
Type: Neutral
Formula: C7H5BrN2O2
SMILES:   BrCc1c2no[n+]([O-])c2ccc1
InChI:   InChI=1/C7H5BrN2O2/c8-4-5-2-1-3-6-7(5)9-12-10(6)11/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.033 g/mol  logS: -3.23991  SlogP: 1.6225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0559917  Sterimol/B1: 2.20539  Sterimol/B2: 2.563  Sterimol/B3: 3.80134
  Sterimol/B4: 5.99757  Sterimol/L: 10.7374 
 
 Surface and Volume Properties
  Accessible surface: 347.996  Positive charged surface: 107.339  Negative charged surface: 240.656  Volume: 158.5
  Hydrophobic surface: 170.503  Hydrophilic surface: 177.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.