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AURORAFEINCHEMIE-ZINC06666894

 MMsINC code: MMs00479313
Type: Neutral
Formula: C19H18N4O
SMILES:   O(CC)c1ccc(cc1)\C=N\Nc1nnc(cc1)-c1ccccc1
InChI:   InChI=1/C19H18N4O/c1-2-24-17-10-8-15(9-11-17)14-20-22-19-13-12-18(21-23-19)16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H,22,23)/b20-14+

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Potential Energy
Epot(MMFF94)=111.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.38 g/mol  logS: -4.82562  SlogP: 3.9883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00258653  Sterimol/B1: 2.37494  Sterimol/B2: 2.37502  Sterimol/B3: 2.94827
  Sterimol/B4: 7.33181  Sterimol/L: 20.1293 
 
 Surface and Volume Properties
  Accessible surface: 622.044  Positive charged surface: 364.529  Negative charged surface: 251.819  Volume: 316.625
  Hydrophobic surface: 498.869  Hydrophilic surface: 123.175
 
 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.