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PUBCHEM-ZINC05544020

 MMsINC code: MMs03302988
Type: Neutral
Formula: C11H16Br2N2O5
SMILES:   Brc1n(CC2OC(OC)C(O)C(O)C2O)c(nc1Br)C
InChI:   InChI=1/C11H16Br2N2O5/c1-4-14-9(12)10(13)15(4)3-5-6(16)7(17)8(18)11(19-2)20-5/h5-8,11,16-18H,3H2,1-2H3/t5-,6-,7+,8+,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.066 g/mol  logS: -2.38593  SlogP: 0.43692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164984  Sterimol/B1: 2.41601  Sterimol/B2: 2.94163  Sterimol/B3: 5.51508
  Sterimol/B4: 7.81349  Sterimol/L: 12.6103 
 
 Surface and Volume Properties
  Accessible surface: 514.628  Positive charged surface: 289.122  Negative charged surface: 225.506  Volume: 289.25
  Hydrophobic surface: 368.279  Hydrophilic surface: 146.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.