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IBS-ZINC01781271

 MMsINC code: MMs01774471
Type: Neutral
Formula: C12H16N6
SMILES:   n1c(nc(nc1NCC=C)-n1nc(cc1C)C)C
InChI:   InChI=1/C12H16N6/c1-5-6-13-11-14-10(4)15-12(16-11)18-9(3)7-8(2)17-18/h5,7H,1,6H2,2-4H3,(H,13,14,15,16)

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Potential Energy
Epot(MMFF94)=8.09696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.302 g/mol  logS: -2.71935  SlogP: 1.58046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233218  Sterimol/B1: 2.25497  Sterimol/B2: 2.65057  Sterimol/B3: 2.80251
  Sterimol/B4: 8.4703  Sterimol/L: 15.0655 
 
 Surface and Volume Properties
  Accessible surface: 511.962  Positive charged surface: 339.431  Negative charged surface: 172.531  Volume: 247.125
  Hydrophobic surface: 361.003  Hydrophilic surface: 150.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.