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ASINEX-ZINC00833999

 MMsINC code: MMs00186184
Type: Neutral
Formula: C13H8BrClN2O3
SMILES:   Brc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1Cl
InChI:   InChI=1/C13H8BrClN2O3/c14-10-6-5-8(7-11(10)15)16-13(18)9-3-1-2-4-12(9)17(19)20/h1-7H,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.575 g/mol  logS: -5.96978  SlogP: 4.263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931446  Sterimol/B1: 2.44814  Sterimol/B2: 4.05782  Sterimol/B3: 4.1517
  Sterimol/B4: 6.54755  Sterimol/L: 15.7107 
 
 Surface and Volume Properties
  Accessible surface: 499.139  Positive charged surface: 171.428  Negative charged surface: 327.712  Volume: 259.75
  Hydrophobic surface: 401.097  Hydrophilic surface: 98.042
 
 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.