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ASINEX-ZINC00759428

 MMsINC code: MMs00157593
Type: Tautomer
Formula: C17H16N2O2
SMILES:   Oc1ccc(cc1)C1C2C(=NC(=C)C1C#N)CCCC2=O
InChI:   InChI=1/C17H16N2O2/c1-10-13(9-18)16(11-5-7-12(20)8-6-11)17-14(19-10)3-2-4-15(17)21/h5-8,13,16-17,20H,1-4H2/t13-,16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=73.6462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -2.40539  SlogP: 2.95308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18186  Sterimol/B1: 2.21291  Sterimol/B2: 3.13753  Sterimol/B3: 5.1674
  Sterimol/B4: 8.43598  Sterimol/L: 12.9683 
 
 Surface and Volume Properties
  Accessible surface: 486.434  Positive charged surface: 290.111  Negative charged surface: 196.323  Volume: 267.125
  Hydrophobic surface: 312.984  Hydrophilic surface: 173.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00157591
ASINEX-ZINC00759428