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PUBCHEM-ZINC05392819

 MMsINC code: MMs03256025
Type: Neutral
Formula: C13H17BrN6O5
SMILES:   BrCC(=O)NCC(O)C1OC(n2c3ncnc(N)c3nc2)C(O)C1O
InChI:   InChI=1/C13H17BrN6O5/c14-1-6(22)16-2-5(21)10-8(23)9(24)13(25-10)20-4-19-7-11(15)17-3-18-12(7)20/h3-5,8-10,13,21,23-24H,1-2H2,(H,16,22)(H2,15,17,18)/t5-,8+,9-,10+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.22 g/mol  logS: -2.22878  SlogP: -2.0048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0512903  Sterimol/B1: 2.35754  Sterimol/B2: 4.52741  Sterimol/B3: 5.26395
  Sterimol/B4: 5.50381  Sterimol/L: 17.3026 
 
 Surface and Volume Properties
  Accessible surface: 594.744  Positive charged surface: 390.481  Negative charged surface: 204.264  Volume: 316.125
  Hydrophobic surface: 188.089  Hydrophilic surface: 406.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.