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ASINEX-ZINC04975232

 MMsINC code: MMs00419556
Type: Neutral
Formula: C13H24N6+2
SMILES:   [NH2+]=C(Nc1nc(cc(n1)C)C)N1CC[NH+](CC1)CC
InChI:   InChI=1/C13H22N6/c1-4-18-5-7-19(8-6-18)12(14)17-13-15-10(2)9-11(3)16-13/h9H,4-8H2,1-3H3,(H2,14,15,16,17)/p+2

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Potential Energy
Epot(MMFF94)=-30.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.377 g/mol  logS: -1.9795  SlogP: -2.15916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409455  Sterimol/B1: 2.90594  Sterimol/B2: 3.89002  Sterimol/B3: 4.06569
  Sterimol/B4: 5.70243  Sterimol/L: 15.9972 
 
 Surface and Volume Properties
  Accessible surface: 535.364  Positive charged surface: 431.822  Negative charged surface: 103.542  Volume: 276.625
  Hydrophobic surface: 407.251  Hydrophilic surface: 128.113
 
 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


MMs00419558
ASINEX-ZINC04975232


MMs00419557
ASINEX-ZINC04975232