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PUBCHEM-ZINC06933337

 MMsINC code: MMs03906615
Type: Ionized
Formula: C16H12N3O4-
SMILES:   OC=1N(C)C(=O)C(C#N)=C(C)C=1\C=N\c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C16H13N3O4/c1-9-12(7-17)14(20)19(2)15(21)13(9)8-18-11-5-3-4-10(6-11)16(22)23/h3-6,8,21H,1-2H3,(H,22,23)/p-1/b18-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.289 g/mol  logS: -3.45562  SlogP: 0.834084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247178  Sterimol/B1: 2.66936  Sterimol/B2: 2.68735  Sterimol/B3: 2.83012
  Sterimol/B4: 7.4962  Sterimol/L: 15.1292 
 
 Surface and Volume Properties
  Accessible surface: 525.967  Positive charged surface: 284.048  Negative charged surface: 241.92  Volume: 282.625
  Hydrophobic surface: 290.839  Hydrophilic surface: 235.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03906614
PUBCHEM-ZINC06933337