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IBS-ZINC05346591

 MMsINC code: MMs01942065
Type: Neutral
Formula: C14H20N4O2
SMILES:   o1c2ncnc(NCCN3CCOCC3)c2c(C)c1C
InChI:   InChI=1/C14H20N4O2/c1-10-11(2)20-14-12(10)13(16-9-17-14)15-3-4-18-5-7-19-8-6-18/h9H,3-8H2,1-2H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=63.4715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.34 g/mol  logS: -3.26852  SlogP: 1.58374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346197  Sterimol/B1: 2.1077  Sterimol/B2: 3.11641  Sterimol/B3: 3.15375
  Sterimol/B4: 7.73042  Sterimol/L: 16.0587 
 
 Surface and Volume Properties
  Accessible surface: 525.487  Positive charged surface: 413.237  Negative charged surface: 106.444  Volume: 269.75
  Hydrophobic surface: 410.648  Hydrophilic surface: 114.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01942066
IBS-ZINC05346591