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PUBCHEM-ZINC03659849

 MMsINC code: MMs03035783
Type: Ionized
Formula: C14H14N3O4-
SMILES:   O=C([O-])c1ccc(cc1)\C=N\NC(=O)\C=C(\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/h2-6,8-9,15,18H,1,7H2,(H,17,19)(H,20,21)/p-1/b12-8+,16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.283 g/mol  logS: -2.49913  SlogP: -0.3248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00758879  Sterimol/B1: 2.45439  Sterimol/B2: 2.54097  Sterimol/B3: 3.30744
  Sterimol/B4: 7.26171  Sterimol/L: 18.2355 
 
 Surface and Volume Properties
  Accessible surface: 563.048  Positive charged surface: 310.731  Negative charged surface: 252.317  Volume: 268.125
  Hydrophobic surface: 289.107  Hydrophilic surface: 273.941
 
 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:


MMs03035766
PUBCHEM-ZINC03659849