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PUBCHEM-ZINC04350629

 MMsINC code: MMs03115943
Type: Neutral
Formula: C13H15BrN2O2
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)

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Potential Energy
Epot(MMFF94)=51.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.179 g/mol  logS: -3.42904  SlogP: 3.8793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345483  Sterimol/B1: 2.54167  Sterimol/B2: 2.94232  Sterimol/B3: 3.34863
  Sterimol/B4: 7.28569  Sterimol/L: 15.1524 
 
 Surface and Volume Properties
  Accessible surface: 501.22  Positive charged surface: 279.868  Negative charged surface: 221.352  Volume: 254.125
  Hydrophobic surface: 403.832  Hydrophilic surface: 97.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03115944
PUBCHEM-ZINC04350629