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ASINEX-ZINC00239287

 MMsINC code: MMs00096721
Type: Neutral
Formula: C17H14N2O3
SMILES:   o1c(ccc1C)C(=O)N\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C17H14N2O3/c1-11-6-9-16(22-11)17(21)19-18-10-14-13-5-3-2-4-12(13)7-8-15(14)20/h2-10,20H,1H3,(H,19,21)/b18-10+

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Potential Energy
Epot(MMFF94)=94.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.31 g/mol  logS: -5.11904  SlogP: 3.21072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00310876  Sterimol/B1: 2.09819  Sterimol/B2: 2.50518  Sterimol/B3: 3.2509
  Sterimol/B4: 6.83414  Sterimol/L: 17.0776 
 
 Surface and Volume Properties
  Accessible surface: 549.78  Positive charged surface: 308.412  Negative charged surface: 230.297  Volume: 278.875
  Hydrophobic surface: 429.362  Hydrophilic surface: 120.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.