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PUBCHEM-ZINC03659849

 MMsINC code: MMs03035782
Type: Ionized
Formula: C14H14N3O4-
SMILES:   O=C([O-])c1ccc(cc1)\C=N\NC(=O)CC(=O)NCC=C
InChI:   InChI=1/C14H15N3O4/c1-2-7-15-12(18)8-13(19)17-16-9-10-3-5-11(6-4-10)14(20)21/h2-6,9H,1,7-8H2,(H,15,18)(H,17,19)(H,20,21)/p-1/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.283 g/mol  logS: -2.55082  SlogP: -0.8075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101329  Sterimol/B1: 2.47137  Sterimol/B2: 2.92599  Sterimol/B3: 3.39297
  Sterimol/B4: 6.06811  Sterimol/L: 19.9221 
 
 Surface and Volume Properties
  Accessible surface: 558.651  Positive charged surface: 304.391  Negative charged surface: 254.26  Volume: 268
  Hydrophobic surface: 288.171  Hydrophilic surface: 270.48
 
 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:


MMs03035766
PUBCHEM-ZINC03659849