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ASINEX-ZINC01921894

 MMsINC code: MMs00259990
Type: Tautomer
Formula: C17H14N4O4
SMILES:   Oc1ccc(NC(=O)C(=O)N\N=C/2\c3c(N(C)C\2=O)cccc3)cc1
InChI:   InChI=1/C17H14N4O4/c1-21-13-5-3-2-4-12(13)14(17(21)25)19-20-16(24)15(23)18-10-6-8-11(22)9-7-10/h2-9,22H,1H3,(H,18,23)(H,20,24)/b19-14+

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Potential Energy
Epot(MMFF94)=138.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.323 g/mol  logS: -3.94847  SlogP: 0.8276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00772202  Sterimol/B1: 2.55088  Sterimol/B2: 2.6854  Sterimol/B3: 3.68828
  Sterimol/B4: 6.33155  Sterimol/L: 18.177 
 
 Surface and Volume Properties
  Accessible surface: 588.945  Positive charged surface: 338.905  Negative charged surface: 250.04  Volume: 300
  Hydrophobic surface: 372.98  Hydrophilic surface: 215.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00259989
ASINEX-ZINC01921894