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PUBCHEM-ZINC04350629

 MMsINC code: MMs03115944
Type: Ionized
Formula: C13H14BrN2O2-
SMILES:   Brc1cc(C(=O)[O-])c(NN=C2CCCCC2)cc1
InChI:   InChI=1/C13H15BrN2O2/c14-9-6-7-12(11(8-9)13(17)18)16-15-10-4-2-1-3-5-10/h6-8,16H,1-5H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.171 g/mol  logS: -3.68949  SlogP: 2.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397539  Sterimol/B1: 2.52961  Sterimol/B2: 2.88659  Sterimol/B3: 3.29397
  Sterimol/B4: 6.84094  Sterimol/L: 15.1927 
 
 Surface and Volume Properties
  Accessible surface: 493.864  Positive charged surface: 251.377  Negative charged surface: 242.486  Volume: 255.25
  Hydrophobic surface: 404.705  Hydrophilic surface: 89.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03115943
PUBCHEM-ZINC04350629