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PUBCHEM-ZINC05797568

 MMsINC code: MMs03390402
Type: Neutral
Formula: C17H26N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1N1CCCCC1)CC
InChI:   InChI=1/C17H26N6O4/c1-2-10-19-14(18)11-15(20-10)23(16-13(26)12(25)9(8-24)27-16)17(21-11)22-6-4-3-5-7-22/h9,12-13,16,24-26H,2-8H2,1H3,(H2,18,19,20)/t9-,12+,13+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.433 g/mol  logS: -2.44004  SlogP: -0.33183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107721  Sterimol/B1: 2.65699  Sterimol/B2: 4.4858  Sterimol/B3: 4.9646
  Sterimol/B4: 7.80327  Sterimol/L: 15.3929 
 
 Surface and Volume Properties
  Accessible surface: 602.903  Positive charged surface: 485.129  Negative charged surface: 117.773  Volume: 344.375
  Hydrophobic surface: 344.134  Hydrophilic surface: 258.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03390403
PUBCHEM-ZINC05797568