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PUBCHEM-ZINC03870691

 MMsINC code: MMs03079798
Type: Neutral
Formula: C10H14N5O5P
SMILES:   P(OC1CC(OC1C)n1c2ncnc(N)c2nc1)(O)(O)=O
InChI:   InChI=1/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/t5-,6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.226 g/mol  logS: -1.68432  SlogP: -0.7809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12629  Sterimol/B1: 2.56913  Sterimol/B2: 3.89101  Sterimol/B3: 4.02701
  Sterimol/B4: 6.51782  Sterimol/L: 14.9838 
 
 Surface and Volume Properties
  Accessible surface: 505.593  Positive charged surface: 346.698  Negative charged surface: 158.895  Volume: 251.125
  Hydrophobic surface: 184.551  Hydrophilic surface: 321.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03079799
PUBCHEM-ZINC03870691