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IFLAB-ZINC04159270

 MMsINC code: MMs02022893
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)=154.372 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: 0.0472309  Sterimol/B1: 2.11671  Sterimol/B2: 2.48107  Sterimol/B3: 4.63975
  Sterimol/B4: 7.10004  Sterimol/L: 16.3484 
 
 Surface and Volume Properties
  Accessible surface: 555.307  Positive charged surface: 466.532  Negative charged surface: 88.7748  Volume: 292.75
  Hydrophobic surface: 321.327  Hydrophilic surface: 233.98
 
 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


MMs02022894
IFLAB-ZINC04159270