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IBS-ZINC00530949

 MMsINC code: MMs01747739
Type: Neutral
Formula: C19H19N3O2
SMILES:   Oc1c(cccc1\C=N\N1C(=Nc2c(cccc2)C1=O)CCC)C
InChI:   InChI=1/C19H19N3O2/c1-3-7-17-21-16-11-5-4-10-15(16)19(24)22(17)20-12-14-9-6-8-13(2)18(14)23/h4-6,8-12,23H,3,7H2,1-2H3/b20-12+

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Potential Energy
Epot(MMFF94)=98.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -4.61547  SlogP: 4.02062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852929  Sterimol/B1: 2.29198  Sterimol/B2: 3.63577  Sterimol/B3: 4.45006
  Sterimol/B4: 9.74536  Sterimol/L: 16.3006 
 
 Surface and Volume Properties
  Accessible surface: 590.25  Positive charged surface: 381.858  Negative charged surface: 208.392  Volume: 318.5
  Hydrophobic surface: 492.596  Hydrophilic surface: 97.654
 
 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.