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AURORAFEINCHEMIE-ZINC02565640

 MMsINC code: MMs00454866
Type: Neutral
Formula: C7H6Br2N2O
SMILES:   Brc1cc(Br)cnc1NC(=O)C
InChI:   InChI=1/C7H6Br2N2O/c1-4(12)11-7-6(9)2-5(8)3-10-7/h2-3H,1H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.946 g/mol  logS: -2.82823  SlogP: 2.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126342  Sterimol/B1: 2.16721  Sterimol/B2: 2.51208  Sterimol/B3: 3.76434
  Sterimol/B4: 5.36169  Sterimol/L: 12.4191 
 
 Surface and Volume Properties
  Accessible surface: 397.374  Positive charged surface: 151.153  Negative charged surface: 246.221  Volume: 187.25
  Hydrophobic surface: 339.622  Hydrophilic surface: 57.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.