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ASINEX-ZINC00498733

 MMsINC code: MMs00137418
Type: Neutral
Formula: C18H19N3O4
SMILES:   o1nc(nc1-c1cc(OC)cc(OC)c1)-c1ccc(nc1OCC)C
InChI:   InChI=1/C18H19N3O4/c1-5-24-18-15(7-6-11(2)19-18)16-20-17(25-21-16)12-8-13(22-3)10-14(9-12)23-4/h6-10H,5H2,1-4H3

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Potential Energy
Epot(MMFF94)=95.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -5.88243  SlogP: 3.52292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00766665  Sterimol/B1: 2.0289  Sterimol/B2: 2.37726  Sterimol/B3: 2.50855
  Sterimol/B4: 8.85527  Sterimol/L: 17.33 
 
 Surface and Volume Properties
  Accessible surface: 626.388  Positive charged surface: 452.146  Negative charged surface: 174.242  Volume: 321.5
  Hydrophobic surface: 525.241  Hydrophilic surface: 101.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.