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MAYBRIDGE-ZINC00116897

 MMsINC code: MMs02134445
Type: Neutral
Formula: C11H17N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n(ncc12)C)C
InChI:   InChI=1/C11H16N6/c1-15-3-5-17(6-4-15)11-9-7-14-16(2)10(9)12-8-13-11/h7-8H,3-6H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=65.0455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.299 g/mol  logS: -1.48998  SlogP: -0.9428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651772  Sterimol/B1: 2.74889  Sterimol/B2: 3.03305  Sterimol/B3: 4.09644
  Sterimol/B4: 5.846  Sterimol/L: 13.887 
 
 Surface and Volume Properties
  Accessible surface: 450.391  Positive charged surface: 406.084  Negative charged surface: 39.0304  Volume: 231.125
  Hydrophobic surface: 314.875  Hydrophilic surface: 135.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02134446
MAYBRIDGE-ZINC00116897