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PUBCHEM-ZINC05939137

 MMsINC code: MMs03453268
Type: Neutral
Formula: C17H18N5O5P
SMILES:   P1(OCC2CC(OC2CO1)n1c2ncnc(N)c2nc1)(Oc1ccccc1)=O
InChI:   InChI=1/C17H18N5O5P/c18-16-15-17(20-9-19-16)22(10-21-15)14-6-11-7-24-28(23,25-8-13(11)26-14)27-12-4-2-1-3-5-12/h1-5,9-11,13-14H,6-8H2,(H2,18,19,20)/t11-,13+,14+,28+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.335 g/mol  logS: -3.97472  SlogP: 1.5714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727899  Sterimol/B1: 3.37987  Sterimol/B2: 3.41738  Sterimol/B3: 4.27949
  Sterimol/B4: 7.15093  Sterimol/L: 17.5851 
 
 Surface and Volume Properties
  Accessible surface: 613.276  Positive charged surface: 427.165  Negative charged surface: 186.11  Volume: 337
  Hydrophobic surface: 402.886  Hydrophilic surface: 210.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.