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PUBCHEM-ZINC05371872

 MMsINC code: MMs03250085
Type: Neutral
Formula: C9H8BrNO2
SMILES:   Brc1ccc(cc1[N+](=O)[O-])\C=C\C
InChI:   InChI=1/C9H8BrNO2/c1-2-3-7-4-5-8(10)9(6-7)11(12)13/h2-6H,1H3/b3-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.072 g/mol  logS: -4.69259  SlogP: 3.3904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00955959  Sterimol/B1: 2.37376  Sterimol/B2: 2.37612  Sterimol/B3: 4.09409
  Sterimol/B4: 4.64258  Sterimol/L: 12.5288 
 
 Surface and Volume Properties
  Accessible surface: 392.733  Positive charged surface: 149.819  Negative charged surface: 242.914  Volume: 184.25
  Hydrophobic surface: 308.897  Hydrophilic surface: 83.836
 
 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.