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IBS-ZINC06758590

 MMsINC code: MMs01968870
Type: Neutral
Formula: C14H22N4O2
SMILES:   O(CCn1c2ncnc(NCCCO)c2c(C)c1C)C
InChI:   InChI=1/C14H22N4O2/c1-10-11(2)18(6-8-20-3)14-12(10)13(16-9-17-14)15-5-4-7-19/h9,19H,4-8H2,1-3H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=36.5571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.356 g/mol  logS: -2.43216  SlogP: 1.75524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450459  Sterimol/B1: 2.46779  Sterimol/B2: 3.26695  Sterimol/B3: 3.3102
  Sterimol/B4: 7.73139  Sterimol/L: 18.274 
 
 Surface and Volume Properties
  Accessible surface: 554.572  Positive charged surface: 449.982  Negative charged surface: 98.7841  Volume: 281.25
  Hydrophobic surface: 422.704  Hydrophilic surface: 131.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.