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IBS-ZINC02097409

 MMsINC code: MMs01783963
Type: Neutral
Formula: C17H20N5O7P
SMILES:   P(OCC1OC(n2c3ncnc(NCc4ccccc4)c3nc2)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.349 g/mol  logS: -2.59374  SlogP: -0.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655009  Sterimol/B1: 3.3635  Sterimol/B2: 4.18792  Sterimol/B3: 4.5828
  Sterimol/B4: 7.78553  Sterimol/L: 18.6918 
 
 Surface and Volume Properties
  Accessible surface: 694.803  Positive charged surface: 455.239  Negative charged surface: 239.565  Volume: 364.875
  Hydrophobic surface: 358.626  Hydrophilic surface: 336.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs01783964
IBS-ZINC02097409