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ASINEX-ZINC04187669

 MMsINC code: MMs00316228
Type: Neutral
Formula: C12H22N6+2
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)N1CC[NH+](CC1)C
InChI:   InChI=1/C12H20N6/c1-9-8-10(2)15-12(14-9)16-11(13)18-6-4-17(3)5-7-18/h8H,4-7H2,1-3H3,(H2,13,14,15,16)/p+2

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Potential Energy
Epot(MMFF94)=-30.1481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.35 g/mol  logS: -1.65229  SlogP: -2.54926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045075  Sterimol/B1: 2.95435  Sterimol/B2: 4.03115  Sterimol/B3: 4.10634
  Sterimol/B4: 5.47468  Sterimol/L: 14.935 
 
 Surface and Volume Properties
  Accessible surface: 512.191  Positive charged surface: 427.496  Negative charged surface: 84.695  Volume: 258
  Hydrophobic surface: 383.868  Hydrophilic surface: 128.323
 
 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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Ions/Tautomers related molecules


MMs00316230
ASINEX-ZINC04187669


MMs00316229
ASINEX-ZINC04187669