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CHEMBRIDGE-ZINC04670399

 MMsINC code: MMs00775545
Type: Neutral
Formula: C12H8BrClN2O4
SMILES:   Brc1oc(cc1)C(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1C
InChI:   InChI=1/C12H8BrClN2O4/c1-6-4-9(16(18)19)7(14)5-8(6)15-12(17)10-2-3-11(13)20-10/h2-5H,1H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.563 g/mol  logS: -6.19308  SlogP: 4.16442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146211  Sterimol/B1: 2.04084  Sterimol/B2: 2.2534  Sterimol/B3: 3.26433
  Sterimol/B4: 7.69684  Sterimol/L: 15.784 
 
 Surface and Volume Properties
  Accessible surface: 511.128  Positive charged surface: 169.895  Negative charged surface: 341.233  Volume: 256
  Hydrophobic surface: 397.507  Hydrophilic surface: 113.621
 
 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.