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CHEMBLOCK-ZINC04401944

 MMsINC code: MMs00550021
Type: Neutral
Formula: C14H18N6
SMILES:   n1c2c(nc(NN=C(C)C)c1NN=C(C)C)cccc2
InChI:   InChI=1/C14H18N6/c1-9(2)17-19-13-14(20-18-10(3)4)16-12-8-6-5-7-11(12)15-13/h5-8H,1-4H3,(H,15,19)(H,16,20)

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Potential Energy
Epot(MMFF94)=134.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.34 g/mol  logS: -1.6419  SlogP: 3.2452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181181  Sterimol/B1: 2.51212  Sterimol/B2: 2.51308  Sterimol/B3: 4.23382
  Sterimol/B4: 9.58631  Sterimol/L: 12.9862 
 
 Surface and Volume Properties
  Accessible surface: 551.675  Positive charged surface: 350.516  Negative charged surface: 201.159  Volume: 272.375
  Hydrophobic surface: 453.922  Hydrophilic surface: 97.753
 
 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.