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ASINEX-ZINC04713291

 MMsINC code: MMs00362759
Type: Neutral
Formula: C21H19N3O4
SMILES:   Oc1cc(ccc1O)C(=O)NN\C(=C/C(=O)Nc1cc2c(cc1)cccc2)\C
InChI:   InChI=1/C21H19N3O4/c1-13(23-24-21(28)16-7-9-18(25)19(26)12-16)10-20(27)22-17-8-6-14-4-2-3-5-15(14)11-17/h2-12,23,25-26H,1H3,(H,22,27)(H,24,28)/b13-10-

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Potential Energy
Epot(MMFF94)=118.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.95744  SlogP: 3.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146172  Sterimol/B1: 2.34885  Sterimol/B2: 3.08019  Sterimol/B3: 3.08229
  Sterimol/B4: 8.8761  Sterimol/L: 20.7689 
 
 Surface and Volume Properties
  Accessible surface: 659.663  Positive charged surface: 364.459  Negative charged surface: 284.066  Volume: 351.5
  Hydrophobic surface: 477.511  Hydrophilic surface: 182.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs00362760
ASINEX-ZINC04713291