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ASINEX-ZINC00862860

 MMsINC code: MMs00198155
Type: Neutral
Formula: C21H20N4O3
SMILES:   o1cccc1CNC(=O)c1nn2c(N=C(C=C2C)c2ccc(OCC)cc2)c1
InChI:   InChI=1/C21H20N4O3/c1-3-27-16-8-6-15(7-9-16)18-11-14(2)25-20(23-18)12-19(24-25)21(26)22-13-17-5-4-10-28-17/h4-12H,3,13H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=91.8974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.416 g/mol  logS: -5.17341  SlogP: 4.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103768  Sterimol/B1: 3.02575  Sterimol/B2: 3.44893  Sterimol/B3: 4.66518
  Sterimol/B4: 5.02094  Sterimol/L: 22.6622 
 
 Surface and Volume Properties
  Accessible surface: 684.841  Positive charged surface: 390.846  Negative charged surface: 293.995  Volume: 359.875
  Hydrophobic surface: 553.968  Hydrophilic surface: 130.873
 
 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.