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ASINEX-ZINC04904667

 MMsINC code: MMs00400530
Type: Ionized
Formula: C14H16N3O4-
SMILES:   O=C([O-])c1ccccc1\C=N/NC(=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/h3-9,16,18H,1-2H3,(H,17,19)(H,20,21)/p-1/b12-7-,15-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.299 g/mol  logS: -2.65732  SlogP: -0.1024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772662  Sterimol/B1: 2.55617  Sterimol/B2: 4.38648  Sterimol/B3: 5.02853
  Sterimol/B4: 5.643  Sterimol/L: 15.4762 
 
 Surface and Volume Properties
  Accessible surface: 544.334  Positive charged surface: 312.613  Negative charged surface: 231.721  Volume: 273
  Hydrophobic surface: 313.932  Hydrophilic surface: 230.402
 
 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