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IBS-ZINC04205349

 MMsINC code: MMs01882347
Type: Neutral
Formula: C20H15N3O4
SMILES:   O(C=1N=C2N(C=CC=C2)C(=O)C=1\C=C(/C#N)\C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C20H15N3O4/c1-13-6-8-15(9-7-13)27-18-16(11-14(12-21)20(25)26-2)19(24)23-10-4-3-5-17(23)22-18/h3-11H,1-2H3/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.357 g/mol  logS: -5.38025  SlogP: 2.5326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910579  Sterimol/B1: 2.52289  Sterimol/B2: 4.06913  Sterimol/B3: 4.09315
  Sterimol/B4: 11.6132  Sterimol/L: 14.8001 
 
 Surface and Volume Properties
  Accessible surface: 612.853  Positive charged surface: 361.707  Negative charged surface: 251.145  Volume: 332.875
  Hydrophobic surface: 478.833  Hydrophilic surface: 134.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.