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PUBCHEM-ZINC05939623

 MMsINC code: MMs03453543
Type: Neutral
Formula: C17H16N5O5P
SMILES:   P1(OCc2c(O1)cccc2)(OCC1OC(n2c3ncnc(N)c3nc2)C=C1)=O
InChI:   InChI=1/C17H16N5O5P/c18-16-15-17(20-9-19-16)22(10-21-15)14-6-5-12(26-14)8-25-28(23)24-7-11-3-1-2-4-13(11)27-28/h1-6,9-10,12,14H,7-8H2,(H2,18,19,20)/t12-,14+,28-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.319 g/mol  logS: -4.176  SlogP: 1.8877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458544  Sterimol/B1: 3.16162  Sterimol/B2: 3.48973  Sterimol/B3: 4.15544
  Sterimol/B4: 7.09005  Sterimol/L: 18.3802 
 
 Surface and Volume Properties
  Accessible surface: 643.763  Positive charged surface: 423.63  Negative charged surface: 220.133  Volume: 335
  Hydrophobic surface: 369.818  Hydrophilic surface: 273.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.