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ENAMINE-ZINC00084200

 MMsINC code: MMs01223405
Type: Neutral
Formula: C8H9BrN2O2
SMILES:   Brc1cc(OCC(=O)NN)ccc1
InChI:   InChI=1/C8H9BrN2O2/c9-6-2-1-3-7(4-6)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)=67.6321 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: 0.00948399  Sterimol/B1: 2.33342  Sterimol/B2: 2.41605  Sterimol/B3: 2.92235
  Sterimol/B4: 6.3024  Sterimol/L: 13.1949 
 
 Surface and Volume Properties
  Accessible surface: 412.333  Positive charged surface: 198.954  Negative charged surface: 213.38  Volume: 185.75
  Hydrophobic surface: 266.22  Hydrophilic surface: 146.113
 
 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.