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NCID-ZINC05849657

 MMsINC code: MMs02507541
Type: Neutral
Formula: C18H19N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1-c1nccnc1)-c1cc(OC)ccc1
InChI:   InChI=1/C18H19N5O5/c1-27-11-4-2-3-10(7-11)16-21-17(12-8-19-5-6-20-12)23(22-16)18-15(26)14(25)13(9-24)28-18/h2-8,13-15,18,24-26H,9H2,1H3/t13-,14+,15-,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.38 g/mol  logS: -2.3162  SlogP: 0.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060326  Sterimol/B1: 4.13307  Sterimol/B2: 4.20248  Sterimol/B3: 5.41799
  Sterimol/B4: 7.55737  Sterimol/L: 16.0681 
 
 Surface and Volume Properties
  Accessible surface: 645.484  Positive charged surface: 490.268  Negative charged surface: 155.215  Volume: 344.125
  Hydrophobic surface: 446.682  Hydrophilic surface: 198.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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: 1
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Ions/Tautomers related molecules


MMs02507542
NCID-ZINC05849657