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MAYBRIDGE-ZINC00166964

 MMsINC code: MMs02145355
Type: Neutral
Formula: C7H5Br2NO2
SMILES:   Brc1cc(cc(Br)c1O)\C=N\O
InChI:   InChI=1/C7H5Br2NO2/c8-5-1-4(3-10-12)2-6(9)7(5)11/h1-3,11-12H/b10-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.93 g/mol  logS: -3.02504  SlogP: 2.7253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00566607  Sterimol/B1: 2.1114  Sterimol/B2: 2.27821  Sterimol/B3: 3.30315
  Sterimol/B4: 6.595  Sterimol/L: 11.3817 
 
 Surface and Volume Properties
  Accessible surface: 393.369  Positive charged surface: 141.846  Negative charged surface: 251.523  Volume: 183.75
  Hydrophobic surface: 262.867  Hydrophilic surface: 130.502
 
 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.