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ASINEX-ZINC04516895

 MMsINC code: MMs00347350
Type: Neutral
Formula: C17H19N3O4
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1C(OCC)=O)CCC#N
InChI:   InChI=1/C17H19N3O4/c1-4-24-17(21)13-11-20(9-5-8-18)19-16(13)12-6-7-14(22-2)15(10-12)23-3/h6-7,10-11H,4-5,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=77.8369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -3.1791  SlogP: 2.92408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885973  Sterimol/B1: 2.56129  Sterimol/B2: 3.35043  Sterimol/B3: 4.13669
  Sterimol/B4: 12.2676  Sterimol/L: 14.8361 
 
 Surface and Volume Properties
  Accessible surface: 621.54  Positive charged surface: 464.198  Negative charged surface: 157.343  Volume: 317.625
  Hydrophobic surface: 448.028  Hydrophilic surface: 173.512
 
 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.