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PUBCHEM-ZINC04821967

 MMsINC code: MMs03175082
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)=113.713 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: 0.320932  Sterimol/B1: 4.55073  Sterimol/B2: 5.86358  Sterimol/B3: 6.10543
  Sterimol/B4: 7.06078  Sterimol/L: 14.846 
 
 Surface and Volume Properties
  Accessible surface: 631.098  Positive charged surface: 363.055  Negative charged surface: 268.043  Volume: 360.25
  Hydrophobic surface: 380.332  Hydrophilic surface: 250.766
 
 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.