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PUBCHEM-ZINC04774541

 MMsINC code: MMs03169334
Type: Neutral
Formula: C13H17N5O6
SMILES:   O1C(CO)C(O)C(O)C1n1nnc2ccc(nc12)NC(OCC)=O
InChI:   InChI=1/C13H17N5O6/c1-2-23-13(22)15-8-4-3-6-11(14-8)18(17-16-6)12-10(21)9(20)7(5-19)24-12/h3-4,7,9-10,12,19-21H,2,5H2,1H3,(H,14,15,22)/t7-,9+,10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=89.9624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.308 g/mol  logS: -1.51156  SlogP: -0.8983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740862  Sterimol/B1: 2.56846  Sterimol/B2: 3.84954  Sterimol/B3: 4.72416
  Sterimol/B4: 8.63892  Sterimol/L: 15.9364 
 
 Surface and Volume Properties
  Accessible surface: 567.622  Positive charged surface: 389.919  Negative charged surface: 177.703  Volume: 289.125
  Hydrophobic surface: 277.206  Hydrophilic surface: 290.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03169335
PUBCHEM-ZINC04774541