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CHEMBRIDGE-ZINC00994478

 MMsINC code: MMs00650770
Type: Neutral
Formula: C12H5BrClN3O4
SMILES:   Brc1oc(cc1)-c1oc(nn1)-c1cc([N+](=O)[O-])c(Cl)cc1
InChI:   InChI=1/C12H5BrClN3O4/c13-10-4-3-9(20-10)12-16-15-11(21-12)6-1-2-7(14)8(5-6)17(18)19/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.546 g/mol  logS: -8.53119  SlogP: 4.3207  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.89367e-07  Sterimol/B1: 2.16319  Sterimol/B2: 2.16881  Sterimol/B3: 3.24632
  Sterimol/B4: 5.87748  Sterimol/L: 16.579 
 
 Surface and Volume Properties
  Accessible surface: 519.127  Positive charged surface: 151.936  Negative charged surface: 367.191  Volume: 258.625
  Hydrophobic surface: 367.511  Hydrophilic surface: 151.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.