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ASINEX-ZINC00834107

 MMsINC code: MMs00186216
Type: Neutral
Formula: C13H8BrClN2O3
SMILES:   Brc1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C13H8BrClN2O3/c14-8-1-4-10(5-2-8)16-13(18)11-6-3-9(15)7-12(11)17(19)20/h1-7H,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3054 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: 0.0838366  Sterimol/B1: 2.41299  Sterimol/B2: 3.38798  Sterimol/B3: 4.79772
  Sterimol/B4: 5.67207  Sterimol/L: 16.9108 
 
 Surface and Volume Properties
  Accessible surface: 508.387  Positive charged surface: 161.673  Negative charged surface: 346.714  Volume: 260.25
  Hydrophobic surface: 410.354  Hydrophilic surface: 98.033
 
 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.