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NCID-ZINC05493091

 MMsINC code: MMs02466528
Type: Neutral
Formula: C10H13BrN2O6
SMILES:   BrC1=CN(C2OC(C)C(O)C(O)C2O)C(=O)NC1=O
InChI:   InChI=1/C10H13BrN2O6/c1-3-5(14)6(15)7(16)9(19-3)13-2-4(11)8(17)12-10(13)18/h2-3,5-7,9,14-16H,1H3,(H,12,17,18)/t3-,5+,6+,7+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.126 g/mol  logS: -1.35794  SlogP: -1.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203171  Sterimol/B1: 2.35733  Sterimol/B2: 3.83114  Sterimol/B3: 4.10559
  Sterimol/B4: 6.68203  Sterimol/L: 12.6096 
 
 Surface and Volume Properties
  Accessible surface: 464.171  Positive charged surface: 265.604  Negative charged surface: 198.567  Volume: 239.875
  Hydrophobic surface: 239.862  Hydrophilic surface: 224.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.