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ENAMINE-ZINC03382402

 MMsINC code: MMs01407828
Type: Neutral
Formula: C19H16N4O2
SMILES:   O=C1c2ccc(nc2N(C=C1C(=O)Nc1ccc(cc1)C#N)CC)C
InChI:   InChI=1/C19H16N4O2/c1-3-23-11-16(17(24)15-9-4-12(2)21-18(15)23)19(25)22-14-7-5-13(10-20)6-8-14/h4-9,11H,3H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=72.1656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -4.08928  SlogP: 2.8069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326132  Sterimol/B1: 2.05754  Sterimol/B2: 2.38205  Sterimol/B3: 4.27887
  Sterimol/B4: 7.77472  Sterimol/L: 19.1176 
 
 Surface and Volume Properties
  Accessible surface: 594.263  Positive charged surface: 351.49  Negative charged surface: 242.773  Volume: 317.625
  Hydrophobic surface: 410.518  Hydrophilic surface: 183.745
 
 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.