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IBS-ZINC06661155

 MMsINC code: MMs01961589
Type: Neutral
Formula: C19H15N3O3
SMILES:   Oc1ccc(cc1)C1C2=C(NC(=O)C1)N=C(NC2=O)c1ccccc1
InChI:   InChI=1/C19H15N3O3/c23-13-8-6-11(7-9-13)14-10-15(24)20-18-16(14)19(25)22-17(21-18)12-4-2-1-3-5-12/h1-9,14,23H,10H2,(H2,20,21,22,24,25)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.347 g/mol  logS: -4.34416  SlogP: 1.7839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138648  Sterimol/B1: 3.54246  Sterimol/B2: 3.69277  Sterimol/B3: 4.88944
  Sterimol/B4: 5.72557  Sterimol/L: 16.0867 
 
 Surface and Volume Properties
  Accessible surface: 553.411  Positive charged surface: 309.093  Negative charged surface: 244.318  Volume: 300.875
  Hydrophobic surface: 365.485  Hydrophilic surface: 187.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.