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NCID-ZINC05352652

 MMsINC code: MMs02454417
Type: Neutral
Formula: C14H18N5O8P
SMILES:   P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3O)C2O)CO1)(O)=O
InChI:   InChI=1/C14H18N5O8P/c1-2-3-7(20)17-11-8-12(16-5-15-11)19(14(22)18-8)13-9(21)10-6(26-13)4-25-28(23,24)27-10/h5-6,9-10,13,21H,2-4H2,1H3,(H,18,22)(H,23,24)(H,15,16,17,20)/t6-,9-,10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.299 g/mol  logS: -2.89217  SlogP: -0.9301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332519  Sterimol/B1: 2.91651  Sterimol/B2: 3.33817  Sterimol/B3: 4.16321
  Sterimol/B4: 6.51614  Sterimol/L: 20.4121 
 
 Surface and Volume Properties
  Accessible surface: 616.942  Positive charged surface: 423.134  Negative charged surface: 193.808  Volume: 326
  Hydrophobic surface: 262.22  Hydrophilic surface: 354.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02454418
NCID-ZINC05352652