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ALFAAESAR-ZINC02454936

 MMsINC code: MMs00023188
Type: Neutral
Formula: C5H3BrN2O2
SMILES:   Brc1cccnc1[N+](=O)[O-]
InChI:   InChI=1/C5H3BrN2O2/c6-4-2-1-3-7-5(4)8(9)10/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.995 g/mol  logS: -2.31862  SlogP: 1.7523  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.95772e-07  Sterimol/B1: 2.16515  Sterimol/B2: 2.16685  Sterimol/B3: 3.61788
  Sterimol/B4: 4.59495  Sterimol/L: 9.28332 
 
 Surface and Volume Properties
  Accessible surface: 304.124  Positive charged surface: 110.634  Negative charged surface: 193.49  Volume: 130.375
  Hydrophobic surface: 209.519  Hydrophilic surface: 94.605
 
 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.