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IFLAB-ZINC04159262

 MMsINC code: MMs02022884
Type: Neutral
Formula: C16H25N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCCCCO)c2nc1
InChI:   InChI=1/C16H25N5O5/c22-6-4-2-1-3-5-17-14-11-15(19-8-18-14)21(9-20-11)16-13(25)12(24)10(7-23)26-16/h8-10,12-13,16,22-25H,1-7H2,(H,17,18,19)/t10-,12+,13+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.406 g/mol  logS: -1.6428  SlogP: -0.5021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221987  Sterimol/B1: 2.44826  Sterimol/B2: 2.55853  Sterimol/B3: 4.09374
  Sterimol/B4: 7.97411  Sterimol/L: 21.2407 
 
 Surface and Volume Properties
  Accessible surface: 650.367  Positive charged surface: 524.223  Negative charged surface: 126.144  Volume: 336.625
  Hydrophobic surface: 353.119  Hydrophilic surface: 297.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02022885
IFLAB-ZINC04159262