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SIAL-ZINC04513950

 MMsINC code: MMs03916259
Type: Neutral
Formula: C17H17N6O7P
SMILES:   P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OC(=O)c2ccccc2N)CO1)(O)=O
InChI:   InChI=1/C17H17N6O7P/c18-9-4-2-1-3-8(9)17(24)29-13-12-10(5-27-31(25,26)30-12)28-16(13)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16H,5,18H2,(H,25,26)(H2,19,20,21)/t10-,12+,13+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.332 g/mol  logS: -3.54631  SlogP: -0.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605034  Sterimol/B1: 2.7033  Sterimol/B2: 3.85713  Sterimol/B3: 4.24248
  Sterimol/B4: 10.986  Sterimol/L: 14.4418 
 
 Surface and Volume Properties
  Accessible surface: 629.858  Positive charged surface: 414.404  Negative charged surface: 215.454  Volume: 356.375
  Hydrophobic surface: 308.445  Hydrophilic surface: 321.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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: 0
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Ions/Tautomers related molecules


MMs03916260
SIAL-ZINC04513950