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PUBCHEM-ZINC05932791

 MMsINC code: MMs03450729
Type: Neutral
Formula: C12H11BrCl2N2O3
SMILES:   Brc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1
InChI:   InChI=1/C12H11BrCl2N2O3/c13-12-16-7-1-5(14)6(15)2-8(7)17(12)11-3-9(19)10(4-18)20-11/h1-2,9-11,18-19H,3-4H2/t9-,10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.041 g/mol  logS: -4.8282  SlogP: 2.8418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116108  Sterimol/B1: 3.69192  Sterimol/B2: 3.95307  Sterimol/B3: 4.06285
  Sterimol/B4: 5.88048  Sterimol/L: 14.891 
 
 Surface and Volume Properties
  Accessible surface: 505.82  Positive charged surface: 225.138  Negative charged surface: 280.682  Volume: 274.875
  Hydrophobic surface: 375.631  Hydrophilic surface: 130.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.