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NCID-ZINC05493094

 MMsINC code: MMs02466531
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5734 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: 0.148219  Sterimol/B1: 2.33793  Sterimol/B2: 3.30342  Sterimol/B3: 3.84643
  Sterimol/B4: 6.13809  Sterimol/L: 12.9384 
 
 Surface and Volume Properties
  Accessible surface: 464.124  Positive charged surface: 256.426  Negative charged surface: 207.698  Volume: 238.25
  Hydrophobic surface: 222.492  Hydrophilic surface: 241.632
 
 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.