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NCID-ZINC01565147

 MMsINC code: MMs02226746
Type: Neutral
Formula: C7H5BrN2O
SMILES:   Brc1c2ccc[n+]([O-])c2[nH]c1
InChI:   InChI=1/C7H5BrN2O/c8-6-4-9-7-5(6)2-1-3-10(7)11/h1-4,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.034 g/mol  logS: -3.54994  SlogP: 1.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.60836e-07  Sterimol/B1: 2.16523  Sterimol/B2: 2.16677  Sterimol/B3: 3.83211
  Sterimol/B4: 5.36822  Sterimol/L: 9.51738 
 
 Surface and Volume Properties
  Accessible surface: 340.862  Positive charged surface: 106.929  Negative charged surface: 227.275  Volume: 152.375
  Hydrophobic surface: 238.97  Hydrophilic surface: 101.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.