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PEAKDALE-ZINC01743959

 MMsINC code: MMs02615621
Type: Neutral
Formula: C16H15N3O4
SMILES:   O(c1ccccc1C(=O)NCC#C)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C16H15N3O4/c1-4-9-17-15(20)11-7-5-6-8-12(11)23-16-18-13(21-2)10-14(19-16)22-3/h1,5-8,10H,9H2,2-3H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.313 g/mol  logS: -4.46025  SlogP: 1.64911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263937  Sterimol/B1: 2.52544  Sterimol/B2: 4.54184  Sterimol/B3: 6.70973
  Sterimol/B4: 6.8957  Sterimol/L: 15.152 
 
 Surface and Volume Properties
  Accessible surface: 573.308  Positive charged surface: 371.06  Negative charged surface: 202.248  Volume: 294.125
  Hydrophobic surface: 467.149  Hydrophilic surface: 106.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.