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NCID-ZINC05493250

 MMsINC code: MMs02466679
Type: Neutral
Formula: C16H22N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)CC(OC(C)(C)C)=O
InChI:   InChI=1/C16H22N4O6/c1-16(2,3)26-10(22)4-8-11-14(18-6-17-8)20(7-19-11)15-13(24)12(23)9(5-21)25-15/h6-7,9,12-13,15,21,23-24H,4-5H2,1-3H3/t9-,12+,13+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.374 g/mol  logS: -2.50829  SlogP: -0.58253  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544719  Sterimol/B1: 2.11073  Sterimol/B2: 4.79681  Sterimol/B3: 5.24943
  Sterimol/B4: 5.55234  Sterimol/L: 17.2682 
 
 Surface and Volume Properties
  Accessible surface: 622.615  Positive charged surface: 476.056  Negative charged surface: 146.56  Volume: 326.5
  Hydrophobic surface: 347.126  Hydrophilic surface: 275.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02466680
NCID-ZINC05493250