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ENAMINE-ZINC04218405

 MMsINC code: MMs01535345
Type: Neutral
Formula: C14H18N4
SMILES:   n1n(C(C)C)c(\N=C(\NC)/c2ccccc2)cc1
InChI:   InChI=1/C14H18N4/c1-11(2)18-13(9-10-16-18)17-14(15-3)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=67.2333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.326 g/mol  logS: -2.74537  SlogP: 2.8572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.548734  Sterimol/B1: 2.55479  Sterimol/B2: 5.13255  Sterimol/B3: 5.77402
  Sterimol/B4: 6.56684  Sterimol/L: 10.5137 
 
 Surface and Volume Properties
  Accessible surface: 467.976  Positive charged surface: 343.777  Negative charged surface: 124.199  Volume: 257.375
  Hydrophobic surface: 399.28  Hydrophilic surface: 68.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.