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ASINEX-ZINC00069335

 MMsINC code: MMs00068731
Type: Tautomer
Formula: C11H19N5
SMILES:   n1c(cc(nc1NC(N(CC)CC)=N)C)C
InChI:   InChI=1/C11H19N5/c1-5-16(6-2)10(12)15-11-13-8(3)7-9(4)14-11/h7H,5-6H2,1-4H3,(H2,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-18.8916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.308 g/mol  logS: -2.30876  SlogP: 1.78191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601083  Sterimol/B1: 2.17099  Sterimol/B2: 2.50795  Sterimol/B3: 4.14235
  Sterimol/B4: 7.0614  Sterimol/L: 12.9462 
 
 Surface and Volume Properties
  Accessible surface: 475.525  Positive charged surface: 342.071  Negative charged surface: 133.454  Volume: 232.875
  Hydrophobic surface: 356.535  Hydrophilic surface: 118.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00068730
ASINEX-ZINC00069335