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PUBCHEM-ZINC05115669

 MMsINC code: MMs03203495
Type: Neutral
Formula: C14H22N6O4
SMILES:   O(CC(O)Cn1ccnc1N=Nc1nccn1CC(O)COC)C
InChI:   InChI=1/C14H22N6O4/c1-23-9-11(21)7-19-5-3-15-13(19)17-18-14-16-4-6-20(14)8-12(22)10-24-2/h3-6,11-12,21-22H,7-10H2,1-2H3/b18-17-/t11-,12+

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Potential Energy
Epot(MMFF94)=93.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.368 g/mol  logS: -1.35782  SlogP: 1.0424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309252  Sterimol/B1: 2.11963  Sterimol/B2: 2.86216  Sterimol/B3: 3.18043
  Sterimol/B4: 9.01591  Sterimol/L: 17.9716 
 
 Surface and Volume Properties
  Accessible surface: 619.026  Positive charged surface: 505.767  Negative charged surface: 113.259  Volume: 317.5
  Hydrophobic surface: 471.973  Hydrophilic surface: 147.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.