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PUBCHEM-ZINC00383929

 MMsINC code: MMs02668660
Type: Neutral
Formula: C13H16N4
SMILES:   n1nn(cc1\C=N\c1ccccc1)C(C)(C)C
InChI:   InChI=1/C13H16N4/c1-13(2,3)17-10-12(15-16-17)9-14-11-7-5-4-6-8-11/h4-10H,1-3H3/b14-9+

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Potential Energy
Epot(MMFF94)=49.0024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.299 g/mol  logS: -2.29448  SlogP: 3.0952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437725  Sterimol/B1: 2.53235  Sterimol/B2: 2.62821  Sterimol/B3: 4.47358
  Sterimol/B4: 5.03585  Sterimol/L: 15.835 
 
 Surface and Volume Properties
  Accessible surface: 480.72  Positive charged surface: 283.659  Negative charged surface: 197.061  Volume: 237.625
  Hydrophobic surface: 355.664  Hydrophilic surface: 125.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.