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IBS-ZINC04305998

MMsINC code: MMs01883646

Type: Neutral
Formula: C14H24N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NC(CC)C)NC1CCCCC1
InChI:   InChI=1/C14H24N6O2/c1-3-9(2)16-14-18-12(15)11(20(21)22)13(19-14)17-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H4,15,16,17,18,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=10.4999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.386 g/mol  logS: -3.94336  SlogP: 2.922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103302  Sterimol/B1: 2.18601  Sterimol/B2: 2.4738  Sterimol/B3: 5.37874
  Sterimol/B4: 8.8802  Sterimol/L: 13.971 
 
 Surface and Volume Properties
  Accessible surface: 577.375  Positive charged surface: 403.417  Negative charged surface: 173.958  Volume: 298.75
  Hydrophobic surface: 355.6  Hydrophilic surface: 221.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.