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NCID-ZINC05159231

 MMsINC code: MMs02444925
Type: Neutral
Formula: C15H21N5O8
SMILES:   O1C(CO)C(O)C(O)C1Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C15H21N5O8/c21-1-5-8(23)10(25)14(27-5)19-12-7-13(17-3-16-12)20(4-18-7)15-11(26)9(24)6(2-22)28-15/h3-6,8-11,14-15,21-26H,1-2H2,(H,16,17,19)/t5-,6-,8+,9+,10+,11-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.36 g/mol  logS: -0.60285  SlogP: -3.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645358  Sterimol/B1: 2.54301  Sterimol/B2: 4.06915  Sterimol/B3: 4.37581
  Sterimol/B4: 7.44085  Sterimol/L: 17.5846 
 
 Surface and Volume Properties
  Accessible surface: 620.041  Positive charged surface: 489.392  Negative charged surface: 130.649  Volume: 326.375
  Hydrophobic surface: 256.067  Hydrophilic surface: 363.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.