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ASINEX-ZINC04512135

 MMsINC code: MMs00346635
Type: Neutral
Formula: C11H19N4+
SMILES:   [NH3+]C1CCN(CC1)c1nc(cc(n1)C)C
InChI:   InChI=1/C11H18N4/c1-8-7-9(2)14-11(13-8)15-5-3-10(12)4-6-15/h7,10H,3-6,12H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=-2.64664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.301 g/mol  logS: -1.66302  SlogP: 0.30414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779101  Sterimol/B1: 2.30661  Sterimol/B2: 2.9627  Sterimol/B3: 3.65568
  Sterimol/B4: 7.2956  Sterimol/L: 12.3012 
 
 Surface and Volume Properties
  Accessible surface: 445.237  Positive charged surface: 367.964  Negative charged surface: 77.273  Volume: 220.75
  Hydrophobic surface: 348.255  Hydrophilic surface: 96.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00346636
ASINEX-ZINC04512135