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ASINEX-ZINC04387138

 MMsINC code: MMs00331983
Type: Neutral
Formula: C18H14N4O4
SMILES:   O1c2cc(NC(=O)C3n4c5c(nc4NC(=O)C3)cccc5)ccc2OC1
InChI:   InChI=1/C18H14N4O4/c23-16-8-13(22-12-4-2-1-3-11(12)20-18(22)21-16)17(24)19-10-5-6-14-15(7-10)26-9-25-14/h1-7,13H,8-9H2,(H,19,24)(H,20,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.334 g/mol  logS: -4.48471  SlogP: 2.3825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600817  Sterimol/B1: 2.54892  Sterimol/B2: 3.6471  Sterimol/B3: 3.7843
  Sterimol/B4: 9.53535  Sterimol/L: 15.3388 
 
 Surface and Volume Properties
  Accessible surface: 556.324  Positive charged surface: 331.153  Negative charged surface: 225.171  Volume: 301.75
  Hydrophobic surface: 352.977  Hydrophilic surface: 203.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.