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IBS-ZINC05164812

 MMsINC code: MMs01927137
Type: Neutral
Formula: C13H22N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N(C)C)N1CC(CC(C1)C)C
InChI:   InChI=1/C13H22N6O2/c1-8-5-9(2)7-18(6-8)12-10(19(20)21)11(14)15-13(16-12)17(3)4/h8-9H,5-7H2,1-4H3,(H2,14,15,16)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=66.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.359 g/mol  logS: -3.03562  SlogP: 1.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161577  Sterimol/B1: 2.68536  Sterimol/B2: 4.23652  Sterimol/B3: 5.77517
  Sterimol/B4: 6.00623  Sterimol/L: 12.863 
 
 Surface and Volume Properties
  Accessible surface: 522.586  Positive charged surface: 403.581  Negative charged surface: 119.005  Volume: 282.5
  Hydrophobic surface: 331.331  Hydrophilic surface: 191.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.