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ASINEX-ZINC00140752

 MMsINC code: MMs00081639
Type: Neutral
Formula: C19H16N4O3
SMILES:   O(C)c1cc(N2CC(=O)C(C=3NC(=O)c4c(N=3)cccc4)=C2N)ccc1
InChI:   InChI=1/C19H16N4O3/c1-26-12-6-4-5-11(9-12)23-10-15(24)16(17(23)20)18-21-14-8-3-2-7-13(14)19(25)22-18/h2-9H,10,20H2,1H3,(H,21,22,25)

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Potential Energy
Epot(MMFF94)=75.6641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.362 g/mol  logS: -4.77205  SlogP: 1.7282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425999  Sterimol/B1: 2.36242  Sterimol/B2: 4.25244  Sterimol/B3: 5.36701
  Sterimol/B4: 6.08909  Sterimol/L: 18.1357 
 
 Surface and Volume Properties
  Accessible surface: 577.99  Positive charged surface: 369.96  Negative charged surface: 208.03  Volume: 317.625
  Hydrophobic surface: 411.832  Hydrophilic surface: 166.158
 
 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.