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PUBCHEM-ZINC04822903

 MMsINC code: MMs03175302
Type: Neutral
Formula: C18H21N5O9
SMILES:   O1C(C(OC(=O)C)C(OC)=O)C(OC(=O)C)C(OC(=O)C)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C18H21N5O9/c1-7(24)29-11-12(14(18(27)28-4)31-9(3)26)32-17(13(11)30-8(2)25)23-6-22-10-15(19)20-5-21-16(10)23/h5-6,11-14,17H,1-4H3,(H2,19,20,21)/t11-,12+,13-,14+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.392 g/mol  logS: -3.22506  SlogP: -0.6305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871885  Sterimol/B1: 2.36875  Sterimol/B2: 3.5622  Sterimol/B3: 3.99932
  Sterimol/B4: 11.1343  Sterimol/L: 17.0008 
 
 Surface and Volume Properties
  Accessible surface: 683.952  Positive charged surface: 469.663  Negative charged surface: 214.289  Volume: 384.5
  Hydrophobic surface: 425.614  Hydrophilic surface: 258.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.