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PUBCHEM-ZINC05932925

 MMsINC code: MMs03450867
Type: Neutral
Formula: C12H11BrCl2N2O4
SMILES:   Brc1nc2c(n1C1OC(CO)C(O)C1O)ccc(Cl)c2Cl
InChI:   InChI=1/C12H11BrCl2N2O4/c13-12-16-8-5(2-1-4(14)7(8)15)17(12)11-10(20)9(19)6(3-18)21-11/h1-2,6,9-11,18-20H,3H2/t6-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=89.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.04 g/mol  logS: -4.42389  SlogP: 1.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091353  Sterimol/B1: 2.58001  Sterimol/B2: 3.13755  Sterimol/B3: 4.16199
  Sterimol/B4: 5.8875  Sterimol/L: 14.8355 
 
 Surface and Volume Properties
  Accessible surface: 515.924  Positive charged surface: 228.308  Negative charged surface: 287.616  Volume: 279.875
  Hydrophobic surface: 344.713  Hydrophilic surface: 171.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03450868
PUBCHEM-ZINC05932925