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FDA-ZINC02036915

 MMsINC code: MMs01725790
Type: Neutral
Formula: C19H20N8O5
SMILES:   OC(=O)C(NC(=O)c1ccc(NCc2nc3c(nc(nc3N)N)nc2)cc1)CCC(O)=O
InChI:   InChI=1/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.42 g/mol  logS: -3.11754  SlogP: 0.5105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362457  Sterimol/B1: 2.33834  Sterimol/B2: 2.7605  Sterimol/B3: 5.38631
  Sterimol/B4: 7.98712  Sterimol/L: 21.559 
 
 Surface and Volume Properties
  Accessible surface: 725.083  Positive charged surface: 474.116  Negative charged surface: 250.967  Volume: 380
  Hydrophobic surface: 262.269  Hydrophilic surface: 462.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01725791
FDA-ZINC02036915