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ENAMINE-ZINC00063727

 MMsINC code: MMs01222742
Type: Neutral
Formula: C8H9BrN2O2
SMILES:   Brc1ccc(OCC(=O)NN)cc1
InChI:   InChI=1/C8H9BrN2O2/c9-6-1-3-7(4-2-6)13-5-8(12)11-10/h1-4H,5,10H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.076 g/mol  logS: -2.78414  SlogP: 0.8178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00919737  Sterimol/B1: 2.36814  Sterimol/B2: 2.38131  Sterimol/B3: 2.53535
  Sterimol/B4: 5.22874  Sterimol/L: 14.6517 
 
 Surface and Volume Properties
  Accessible surface: 411.371  Positive charged surface: 200.591  Negative charged surface: 210.78  Volume: 183
  Hydrophobic surface: 265.497  Hydrophilic surface: 145.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.