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ENAMINE-ZINC03202337

 MMsINC code: MMs01304785
Type: Neutral
Formula: C12H16N6
SMILES:   n1c(cc(nc1NNc1nc(cc(n1)C)C)C)C
InChI:   InChI=1/C12H16N6/c1-7-5-8(2)14-11(13-7)17-18-12-15-9(3)6-10(4)16-12/h5-6H,1-4H3,(H,13,14,17)(H,15,16,18)

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Potential Energy
Epot(MMFF94)=20.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.302 g/mol  logS: -2.78368  SlogP: 1.93928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118412  Sterimol/B1: 2.10703  Sterimol/B2: 2.51204  Sterimol/B3: 2.51294
  Sterimol/B4: 7.50374  Sterimol/L: 14.6739 
 
 Surface and Volume Properties
  Accessible surface: 516.951  Positive charged surface: 354.559  Negative charged surface: 162.393  Volume: 248.625
  Hydrophobic surface: 419.817  Hydrophilic surface: 97.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.