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IFLAB-ZINC05250482

 MMsINC code: MMs02082125
Type: Neutral
Formula: C15H24N6
SMILES:   n1cnc2n(nnc2c1NC1CC(CC(C1)C)(C)C)CC
InChI:   InChI=1/C15H24N6/c1-5-21-14-12(19-20-21)13(16-9-17-14)18-11-6-10(2)7-15(3,4)8-11/h9-11H,5-8H2,1-4H3,(H,16,17,18)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=84.7257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.399 g/mol  logS: -4.16976  SlogP: 3.1343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11901  Sterimol/B1: 3.91494  Sterimol/B2: 3.91579  Sterimol/B3: 3.96497
  Sterimol/B4: 5.50348  Sterimol/L: 15.4128 
 
 Surface and Volume Properties
  Accessible surface: 529.604  Positive charged surface: 388.613  Negative charged surface: 140.991  Volume: 291.75
  Hydrophobic surface: 356.043  Hydrophilic surface: 173.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.