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ASINEX-ZINC04904667

 MMsINC code: MMs00400531
Type: Ionized
Formula: C14H16N3O4-
SMILES:   O=C([O-])c1ccccc1\C=N/N/C(/O)=C/C(=O)NC(C)C
InChI:   InChI=1/C14H17N3O4/c1-9(2)16-12(18)7-13(19)17-15-8-10-5-3-4-6-11(10)14(20)21/h3-9,17,19H,1-2H3,(H,16,18)(H,20,21)/p-1/b13-7-,15-8-

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Potential Energy
Epot(MMFF94)=36.8392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.299 g/mol  logS: -2.47575  SlogP: -0.1024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470578  Sterimol/B1: 2.58477  Sterimol/B2: 3.69491  Sterimol/B3: 4.49407
  Sterimol/B4: 5.58663  Sterimol/L: 16.6848 
 
 Surface and Volume Properties
  Accessible surface: 552.564  Positive charged surface: 318.289  Negative charged surface: 234.276  Volume: 272.125
  Hydrophobic surface: 317.027  Hydrophilic surface: 235.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00400524
ASINEX-ZINC04904667