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IBS-ZINC05033170

 MMsINC code: MMs01916549
Type: Neutral
Formula: C20H17N3O5
SMILES:   O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C(/Nc1ccc(cc1)C(O)=O)\C
InChI:   InChI=1/C20H17N3O5/c1-12(21-15-9-7-14(8-10-15)19(26)27)16-17(24)22-20(28)23(18(16)25)11-13-5-3-2-4-6-13/h2-10,21H,11H2,1H3,(H,26,27)(H,22,24,28)/b16-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.372 g/mol  logS: -4.33822  SlogP: 2.6157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705876  Sterimol/B1: 2.61542  Sterimol/B2: 3.0069  Sterimol/B3: 4.80206
  Sterimol/B4: 6.56403  Sterimol/L: 18.5894 
 
 Surface and Volume Properties
  Accessible surface: 610.194  Positive charged surface: 349.49  Negative charged surface: 260.704  Volume: 339.25
  Hydrophobic surface: 381.919  Hydrophilic surface: 228.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01916550
IBS-ZINC05033170