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IFLAB-ZINC04159268

 MMsINC code: MMs02022889
Type: Neutral
Formula: C14H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N3CCOCC3)c2nc1
InChI:   InChI=1/C14H19N5O5/c20-5-8-10(21)11(22)14(24-8)19-7-17-9-12(15-6-16-13(9)19)18-1-3-23-4-2-18/h6-8,10-11,14,20-22H,1-5H2/t8-,10+,11+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.336 g/mol  logS: -1.46069  SlogP: -1.6301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563191  Sterimol/B1: 2.13903  Sterimol/B2: 2.47767  Sterimol/B3: 4.88741
  Sterimol/B4: 7.14254  Sterimol/L: 16.3659 
 
 Surface and Volume Properties
  Accessible surface: 551.217  Positive charged surface: 472.129  Negative charged surface: 79.0878  Volume: 292.125
  Hydrophobic surface: 328.026  Hydrophilic surface: 223.191
 
 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


MMs02022890
IFLAB-ZINC04159268