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PUBCHEM-ZINC05491100

 MMsINC code: MMs03285521
Type: Ionized
Formula: C15H20N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(O)c2nc1N1CCCCC1
InChI:   InChI=1/C15H20N5O5/c21-6-8-10(22)11(23)14(25-8)20-12-9(13(24)17-7-16-12)18-15(20)19-4-2-1-3-5-19/h7-8,10-11,14,21-22H,1-6H2,(H,16,17,24)/q-1/t8-,10+,11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.355 g/mol  logS: -2.23467  SlogP: -0.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16914  Sterimol/B1: 4.15469  Sterimol/B2: 4.27017  Sterimol/B3: 4.47736
  Sterimol/B4: 8.11092  Sterimol/L: 12.5622 
 
 Surface and Volume Properties
  Accessible surface: 544.355  Positive charged surface: 399.394  Negative charged surface: 144.962  Volume: 303.625
  Hydrophobic surface: 286.138  Hydrophilic surface: 258.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 1  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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Parent related molecule:


MMs03285520
PUBCHEM-ZINC05491100