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IBS-ZINC00161596

 MMsINC code: MMs01731000
Type: Neutral
Formula: C13H17N5O5
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)OCC)CO
InChI:   InChI=1/C13H17N5O5/c1-2-20-13-22-8-6(3-19)21-12(9(8)23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12-13,19H,2-3H2,1H3,(H2,14,15,16)/t6-,8-,9-,12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.309 g/mol  logS: -1.70822  SlogP: -0.5022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851939  Sterimol/B1: 2.36266  Sterimol/B2: 2.83324  Sterimol/B3: 4.67175
  Sterimol/B4: 9.63934  Sterimol/L: 14.7366 
 
 Surface and Volume Properties
  Accessible surface: 548.06  Positive charged surface: 429.04  Negative charged surface: 119.02  Volume: 278.625
  Hydrophobic surface: 267.618  Hydrophilic surface: 280.442
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.