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ASINEX-ZINC00208587

 MMsINC code: MMs00092632
Type: Neutral
Formula: C19H21N3O3
SMILES:   O(C)c1ccc(cc1)-c1nn2c(N=C(C)C(CC(OCC)=O)=C2C)c1
InChI:   InChI=1/C19H21N3O3/c1-5-25-19(23)10-16-12(2)20-18-11-17(21-22(18)13(16)3)14-6-8-15(24-4)9-7-14/h6-9,11H,5,10H2,1-4H3

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Potential Energy
Epot(MMFF94)=94.3697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -4.28921  SlogP: 3.8489  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0365557  Sterimol/B1: 2.43269  Sterimol/B2: 3.06995  Sterimol/B3: 4.93677
  Sterimol/B4: 6.6591  Sterimol/L: 20.8012 
 
 Surface and Volume Properties
  Accessible surface: 624.42  Positive charged surface: 406.456  Negative charged surface: 217.964  Volume: 331.125
  Hydrophobic surface: 529.998  Hydrophilic surface: 94.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.