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MAYBRIDGE-ZINC00092215

 MMsINC code: MMs02130471
Type: Neutral
Formula: C8H9BrN2O2
SMILES:   Brc1ccc(OC)cc1C(=O)NN
InChI:   InChI=1/C8H9BrN2O2/c1-13-5-2-3-7(9)6(4-5)8(12)11-10/h2-4H,10H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.076 g/mol  logS: -2.7577  SlogP: 1.0612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121236  Sterimol/B1: 2.36456  Sterimol/B2: 2.38509  Sterimol/B3: 2.43693
  Sterimol/B4: 6.78517  Sterimol/L: 11.8185 
 
 Surface and Volume Properties
  Accessible surface: 386.101  Positive charged surface: 216.96  Negative charged surface: 169.141  Volume: 182.375
  Hydrophobic surface: 262.937  Hydrophilic surface: 123.164
 
 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.