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PUBCHEM-ZINC05880171

 MMsINC code: MMs03426341
Type: Neutral
Formula: C20H20N4O4
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)N\N=C\c1c[nH]nc1-c1ccc(OC)cc1
InChI:   InChI=1/C20H20N4O4/c1-26-16-6-4-13(5-7-16)19-15(11-21-23-19)12-22-24-20(25)14-8-17(27-2)10-18(9-14)28-3/h4-12H,1-3H3,(H,21,23)(H,24,25)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -4.52051  SlogP: 2.8664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194643  Sterimol/B1: 2.5038  Sterimol/B2: 2.53766  Sterimol/B3: 3.60215
  Sterimol/B4: 11.0993  Sterimol/L: 15.9293 
 
 Surface and Volume Properties
  Accessible surface: 647.848  Positive charged surface: 469.614  Negative charged surface: 178.234  Volume: 356
  Hydrophobic surface: 477.374  Hydrophilic surface: 170.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.