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PUBCHEM-ZINC06824941

 MMsINC code: MMs03869323
Type: Neutral
Formula: C22H17N3O5
SMILES:   OC=1N(Cc2ccccc2)C(=O)C(C#N)=C(C)C=1\C=N\c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C22H17N3O5/c1-13-17(10-23)20(27)25(12-14-5-3-2-4-6-14)21(28)18(13)11-24-15-7-8-19(26)16(9-15)22(29)30/h2-9,11,26,28H,12H2,1H3,(H,29,30)/b24-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.394 g/mol  logS: -4.60112  SlogP: 3.71118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05072  Sterimol/B1: 2.331  Sterimol/B2: 4.34985  Sterimol/B3: 4.95058
  Sterimol/B4: 7.7319  Sterimol/L: 18.2353 
 
 Surface and Volume Properties
  Accessible surface: 648.11  Positive charged surface: 374.966  Negative charged surface: 273.144  Volume: 364.375
  Hydrophobic surface: 376.286  Hydrophilic surface: 271.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03869324
PUBCHEM-ZINC06824941