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PUBCHEM-ZINC06933402

 MMsINC code: MMs03906673
Type: Ionized
Formula: C19H14N3O3-
SMILES:   O(C)c1ccc(-n2nc(-c3ccc(cc3)C#N)c(C(=O)[O-])c2C)cc1
InChI:   InChI=1/C19H15N3O3/c1-12-17(19(23)24)18(14-5-3-13(11-20)4-6-14)21-22(12)15-7-9-16(25-2)10-8-15/h3-10H,1-2H3,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.339 g/mol  logS: -4.87852  SlogP: 2.0915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304485  Sterimol/B1: 2.39854  Sterimol/B2: 2.51951  Sterimol/B3: 3.53416
  Sterimol/B4: 8.71866  Sterimol/L: 17.916 
 
 Surface and Volume Properties
  Accessible surface: 583.501  Positive charged surface: 309.969  Negative charged surface: 273.533  Volume: 312.875
  Hydrophobic surface: 404.22  Hydrophilic surface: 179.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03906672
PUBCHEM-ZINC06933402