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NCID-ZINC01723923

 MMsINC code: MMs02348028
Type: Neutral
Formula: C17H20N5O7P
SMILES:   P(OCC1OC(n2c3ncnc(N)c3nc2)C(OCc2ccccc2)C1O)(O)(O)=O
InChI:   InChI=1/C17H20N5O7P/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(27-6-10-4-2-1-3-5-10)13(23)11(29-17)7-28-30(24,25)26/h1-5,8-9,11,13-14,17,23H,6-7H2,(H2,18,19,20)(H2,24,25,26)/t11-,13+,14+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.349 g/mol  logS: -2.86334  SlogP: -0.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816732  Sterimol/B1: 2.88217  Sterimol/B2: 4.45862  Sterimol/B3: 7.28579
  Sterimol/B4: 7.45131  Sterimol/L: 15.5165 
 
 Surface and Volume Properties
  Accessible surface: 690.292  Positive charged surface: 444.937  Negative charged surface: 245.355  Volume: 362.75
  Hydrophobic surface: 332.106  Hydrophilic surface: 358.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02348029
NCID-ZINC01723923