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PUBCHEM-ZINC03870700

 MMsINC code: MMs03079810
Type: Neutral
Formula: C10H14N5O6P
SMILES:   P(OC1CC(OC1CO)n1c2ncnc(N)c2nc1)(O)(O)=O
InChI:   InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.2072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.225 g/mol  logS: -1.15457  SlogP: -1.8085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130359  Sterimol/B1: 2.4223  Sterimol/B2: 4.0674  Sterimol/B3: 5.46705
  Sterimol/B4: 5.90024  Sterimol/L: 14.8212 
 
 Surface and Volume Properties
  Accessible surface: 524.819  Positive charged surface: 369.42  Negative charged surface: 155.399  Volume: 259
  Hydrophobic surface: 168.364  Hydrophilic surface: 356.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03079811
PUBCHEM-ZINC03870700