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NCID-ZINC01705808

 MMsINC code: MMs02334288
Type: Ionized
Formula: C12H20N6+2
SMILES:   [nH+]1cc[nH]c1CN1CCN(CC1)Cc1[nH+]cc[nH]1
InChI:   InChI=1/C12H18N6/c1-2-14-11(13-1)9-17-5-7-18(8-6-17)10-12-15-3-4-16-12/h1-4H,5-10H2,(H,13,14)(H,15,16)/p+2

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Potential Energy
Epot(MMFF94)=80.5071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.334 g/mol  logS: 0.10574  SlogP: -0.1784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095962  Sterimol/B1: 2.097  Sterimol/B2: 3.58669  Sterimol/B3: 3.73379
  Sterimol/B4: 5.87116  Sterimol/L: 15.7293 
 
 Surface and Volume Properties
  Accessible surface: 504.934  Positive charged surface: 495.956  Negative charged surface: 8.97775  Volume: 252.75
  Hydrophobic surface: 276.189  Hydrophilic surface: 228.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs02334285
NCID-ZINC01705808