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NCID-ZINC01682846

 MMsINC code: MMs02316480
Type: Neutral
Formula: C6H5BrN2O3
SMILES:   Brc1cc(N)c(O)c([N+](=O)[O-])c1
InChI:   InChI=1/C6H5BrN2O3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.021 g/mol  logS: -2.62443  SlogP: 1.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101062  Sterimol/B1: 2.19233  Sterimol/B2: 2.28608  Sterimol/B3: 4.81578
  Sterimol/B4: 5.13228  Sterimol/L: 9.89018 
 
 Surface and Volume Properties
  Accessible surface: 347.872  Positive charged surface: 131.108  Negative charged surface: 216.764  Volume: 155.375
  Hydrophobic surface: 175.596  Hydrophilic surface: 172.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.