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PUBCHEM-ZINC05389552

 MMsINC code: MMs03255471
Type: Neutral
Formula: C19H31N7O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NC1CC(N(O)C(C1)(C)C)(C)C
InChI:   InChI=1/C19H31N7O5/c1-18(2)5-9(6-19(3,4)26(18)30)23-17-24-11-14(20)21-8-22-15(11)25(17)16-13(29)12(28)10(7-27)31-16/h8-10,12-13,16,27-30H,5-7H2,1-4H3,(H,23,24)(H2,20,21,22)/t10-,12+,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.501 g/mol  logS: -2.79243  SlogP: -0.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11869  Sterimol/B1: 2.51483  Sterimol/B2: 5.0667  Sterimol/B3: 6.55902
  Sterimol/B4: 6.74537  Sterimol/L: 16.6889 
 
 Surface and Volume Properties
  Accessible surface: 657.46  Positive charged surface: 507.741  Negative charged surface: 149.719  Volume: 397.625
  Hydrophobic surface: 302.273  Hydrophilic surface: 355.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.