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PUBCHEM-ZINC04821972

 MMsINC code: MMs03175084
Type: Neutral
Formula: C16H18BrN5O7
SMILES:   Brc1nc2c(ncnc2N)n1C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C16H18BrN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-14-10(21-16(22)17)13(18)19-5-20-14/h5,9,11-12,15H,4H2,1-3H3,(H2,18,19,20)/t9-,11+,12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.252 g/mol  logS: -4.50902  SlogP: 0.5904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652052  Sterimol/B1: 2.12411  Sterimol/B2: 3.62053  Sterimol/B3: 4.03363
  Sterimol/B4: 9.13894  Sterimol/L: 15.1664 
 
 Surface and Volume Properties
  Accessible surface: 608.233  Positive charged surface: 367.675  Negative charged surface: 240.558  Volume: 353.625
  Hydrophobic surface: 353.681  Hydrophilic surface: 254.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.