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ASINEX-ZINC05000361

 MMsINC code: MMs00429382
Type: Neutral
Formula: C16H15N3O4
SMILES:   O1CCOc2c1cc(cc2)-c1nn(cc1C(OC)=O)CCC#N
InChI:   InChI=1/C16H15N3O4/c1-21-16(20)12-10-19(6-2-5-17)18-15(12)11-3-4-13-14(9-11)23-8-7-22-13/h3-4,9-10H,2,6-8H2,1H3

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Potential Energy
Epot(MMFF94)=68.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.313 g/mol  logS: -3.00073  SlogP: 2.28798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447681  Sterimol/B1: 2.12995  Sterimol/B2: 2.66478  Sterimol/B3: 3.42659
  Sterimol/B4: 11.1615  Sterimol/L: 15.9862 
 
 Surface and Volume Properties
  Accessible surface: 573.875  Positive charged surface: 418.17  Negative charged surface: 155.705  Volume: 288.75
  Hydrophobic surface: 413.628  Hydrophilic surface: 160.247
 
 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.