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PUBCHEM-ZINC00343311

 MMsINC code: MMs02659660
Type: Neutral
Formula: C6H4Br2N2O
SMILES:   Brc1cc(Br)ncc1C(=O)N
InChI:   InChI=1/C6H4Br2N2O/c7-4-1-5(8)10-2-3(4)6(9)11/h1-2H,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.919 g/mol  logS: -2.8709  SlogP: 1.7055  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.68105e-07  Sterimol/B1: 2.16635  Sterimol/B2: 2.16639  Sterimol/B3: 4.13703
  Sterimol/B4: 4.43441  Sterimol/L: 11.1938 
 
 Surface and Volume Properties
  Accessible surface: 354.396  Positive charged surface: 125.163  Negative charged surface: 229.233  Volume: 167.625
  Hydrophobic surface: 245.748  Hydrophilic surface: 108.648
 
 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.