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IBS-ZINC05178056

 MMsINC code: MMs01927677
Type: Neutral
Formula: C14H24N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCC(C)C)N1CC(CCC1)C
InChI:   InChI=1/C14H24N6O2/c1-9(2)7-16-14-17-12(15)11(20(21)22)13(18-14)19-6-4-5-10(3)8-19/h9-10H,4-8H2,1-3H3,(H3,15,16,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=50.5114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.386 g/mol  logS: -3.43365  SlogP: 2.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965658  Sterimol/B1: 2.44975  Sterimol/B2: 2.48913  Sterimol/B3: 5.94126
  Sterimol/B4: 7.96439  Sterimol/L: 15.2048 
 
 Surface and Volume Properties
  Accessible surface: 580.628  Positive charged surface: 416.18  Negative charged surface: 164.448  Volume: 297.875
  Hydrophobic surface: 335.891  Hydrophilic surface: 244.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.