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PUBCHEM-ZINC04533929

MMsINC code: MMs03130835

Type: Neutral
Formula: C18H19N5O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC(=O)c3ccc(OC)cc3)c2nc1
InChI:   InChI=1/C18H19N5O6/c1-28-10-4-2-9(3-5-10)17(27)22-15-12-16(20-7-19-15)23(8-21-12)18-14(26)13(25)11(6-24)29-18/h2-5,7-8,11,13-14,18,24-26H,6H2,1H3,(H,19,20,22,27)/t11-,13+,14+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=134.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.379 g/mol  logS: -3.26217  SlogP: -0.2058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281119  Sterimol/B1: 1.97103  Sterimol/B2: 3.88343  Sterimol/B3: 3.89537
  Sterimol/B4: 8.33568  Sterimol/L: 19.9052 
 
 Surface and Volume Properties
  Accessible surface: 656.665  Positive charged surface: 488.444  Negative charged surface: 168.222  Volume: 348.125
  Hydrophobic surface: 392.399  Hydrophilic surface: 264.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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: 1

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Ions/Tautomers related molecules


MMs03130836
PUBCHEM-ZINC04533929