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PUBCHEM-ZINC06886307

 MMsINC code: MMs03890697
Type: Neutral
Formula: C15H21N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC3CCCC3O)c2nc1
InChI:   InChI=1/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8+,9+,11-,12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.363 g/mol  logS: -1.58987  SlogP: -1.1414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602708  Sterimol/B1: 2.22367  Sterimol/B2: 2.5291  Sterimol/B3: 5.09772
  Sterimol/B4: 7.43066  Sterimol/L: 16.0707 
 
 Surface and Volume Properties
  Accessible surface: 579.824  Positive charged surface: 458.999  Negative charged surface: 120.825  Volume: 308.5
  Hydrophobic surface: 305.663  Hydrophilic surface: 274.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03890698
PUBCHEM-ZINC06886307