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PUBCHEM-ZINC05141743

 MMsINC code: MMs03213400
Type: Neutral
Formula: C13H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1CC(O)C
InChI:   InChI=1/C13H19N5O5/c1-5(20)2-7-17-8-11(14)15-4-16-12(8)18(7)13-10(22)9(21)6(3-19)23-13/h4-6,9-10,13,19-22H,2-3H2,1H3,(H2,14,15,16)/t5-,6-,9-,10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.325 g/mol  logS: -0.9542  SlogP: -1.96123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184069  Sterimol/B1: 2.31711  Sterimol/B2: 3.8576  Sterimol/B3: 5.0074
  Sterimol/B4: 9.23225  Sterimol/L: 12.6672 
 
 Surface and Volume Properties
  Accessible surface: 531.352  Positive charged surface: 414.768  Negative charged surface: 116.584  Volume: 284
  Hydrophobic surface: 201.345  Hydrophilic surface: 330.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03213401
PUBCHEM-ZINC05141743