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PUBCHEM-ZINC05011049

 MMsINC code: MMs03189097
Type: Neutral
Formula: C14H19N5O5
SMILES:   O1C(CCC(OCC)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H19N5O5/c1-2-23-8(20)4-3-7-10(21)11(22)14(24-7)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14,21-22H,2-4H2,1H3,(H2,15,16,17)/t7-,10+,11+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.336 g/mol  logS: -1.98429  SlogP: -0.5335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0570352  Sterimol/B1: 2.72492  Sterimol/B2: 3.26702  Sterimol/B3: 3.7123
  Sterimol/B4: 7.02084  Sterimol/L: 18.0535 
 
 Surface and Volume Properties
  Accessible surface: 584.092  Positive charged surface: 456.495  Negative charged surface: 127.598  Volume: 297.625
  Hydrophobic surface: 294.027  Hydrophilic surface: 290.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03189098
PUBCHEM-ZINC05011049