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IFLAB-ZINC04479456

 MMsINC code: MMs02052942
Type: Neutral
Formula: C19H17N3O4
SMILES:   o1c(nnc1NC(=O)c1ccc(cc1)C(OC)=O)-c1ccc(cc1C)C
InChI:   InChI=1/C19H17N3O4/c1-11-4-9-15(12(2)10-11)17-21-22-19(26-17)20-16(23)13-5-7-14(8-6-13)18(24)25-3/h4-10H,1-3H3,(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.362 g/mol  logS: -7.25321  SlogP: 3.39234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00333323  Sterimol/B1: 2.51213  Sterimol/B2: 2.51402  Sterimol/B3: 2.90563
  Sterimol/B4: 6.0035  Sterimol/L: 21.318 
 
 Surface and Volume Properties
  Accessible surface: 624.201  Positive charged surface: 379.069  Negative charged surface: 245.131  Volume: 324.5
  Hydrophobic surface: 478.863  Hydrophilic surface: 145.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.