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ASINEX-ZINC04904667

 MMsINC code: MMs00400532
Type: Ionized
Formula: C14H16N3O4-
SMILES:   O=C([O-])c1ccccc1\C=N/NC(=O)CC(=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/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/p-1/b15-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.299 g/mol  logS: -2.70901  SlogP: -0.5851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634221  Sterimol/B1: 3.50478  Sterimol/B2: 3.58582  Sterimol/B3: 3.6458
  Sterimol/B4: 5.62764  Sterimol/L: 15.8478 
 
 Surface and Volume Properties
  Accessible surface: 547.05  Positive charged surface: 306.621  Negative charged surface: 240.429  Volume: 271
  Hydrophobic surface: 318.153  Hydrophilic surface: 228.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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