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PUBCHEM-ZINC05257170

 MMsINC code: MMs03228451
Type: Neutral
Formula: C18H19N5O5
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)c1ccc(OC)cc1)CO
InChI:   InChI=1/C18H19N5O5/c1-25-10-4-2-9(3-5-10)18-27-13-11(6-24)26-17(14(13)28-18)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17-18,24H,6H2,1H3,(H2,19,20,21)/t11-,13+,14+,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.38 g/mol  logS: -3.50089  SlogP: 0.9806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129195  Sterimol/B1: 3.60736  Sterimol/B2: 3.62519  Sterimol/B3: 3.94262
  Sterimol/B4: 9.63593  Sterimol/L: 15.2527 
 
 Surface and Volume Properties
  Accessible surface: 616.545  Positive charged surface: 460.897  Negative charged surface: 155.648  Volume: 336.625
  Hydrophobic surface: 373.745  Hydrophilic surface: 242.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.