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ASINEX-ZINC00278001

 MMsINC code: MMs00106525
Type: Neutral
Formula: C11H15N4S+
SMILES:   s1c[n+](Cc2cnc(nc2N)C)c(C)c1C
InChI:   InChI=1/C11H15N4S/c1-7-8(2)16-6-15(7)5-10-4-13-9(3)14-11(10)12/h4,6H,5H2,1-3H3,(H2,12,13,14)/q+1

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Potential Energy
Epot(MMFF94)=40.0053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.335 g/mol  logS: -1.4461  SlogP: 1.64776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151062  Sterimol/B1: 2.33825  Sterimol/B2: 2.73718  Sterimol/B3: 4.7043
  Sterimol/B4: 5.75238  Sterimol/L: 13.1454 
 
 Surface and Volume Properties
  Accessible surface: 439.769  Positive charged surface: 288.619  Negative charged surface: 151.15  Volume: 227.625
  Hydrophobic surface: 326.136  Hydrophilic surface: 113.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.