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PUBCHEM-ZINC02902766

 MMsINC code: MMs02956656
Type: Ionized
Formula: C14H16N3O5-
SMILES:   O(CCNC(=O)\C=C(\O)/N\N=C/c1ccc(cc1)C(=O)[O-])C
InChI:   InChI=1/C14H17N3O5/c1-22-7-6-15-12(18)8-13(19)17-16-9-10-2-4-11(5-3-10)14(20)21/h2-5,8-9,17,19H,6-7H2,1H3,(H,15,18)(H,20,21)/p-1/b13-8+,16-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.298 g/mol  logS: -1.96397  SlogP: -0.8644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932455  Sterimol/B1: 2.12387  Sterimol/B2: 2.75636  Sterimol/B3: 4.304
  Sterimol/B4: 8.79546  Sterimol/L: 14.6839 
 
 Surface and Volume Properties
  Accessible surface: 545.085  Positive charged surface: 336.431  Negative charged surface: 208.655  Volume: 282
  Hydrophobic surface: 339.223  Hydrophilic surface: 205.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02956645
PUBCHEM-ZINC02902766