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IBS-ZINC01875725

 MMsINC code: MMs01779498
Type: Neutral
Formula: C20H20N4O4
SMILES:   O(CC)c1ccc(cc1OC)-c1n[nH]c(c1)C(=O)N\N=C\c1ccc(O)cc1
InChI:   InChI=1/C20H20N4O4/c1-3-28-18-9-6-14(10-19(18)27-2)16-11-17(23-22-16)20(26)24-21-12-13-4-7-15(25)8-5-13/h4-12,25H,3H2,1-2H3,(H,22,23)(H,24,26)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -4.58831  SlogP: 2.9535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00295282  Sterimol/B1: 2.39973  Sterimol/B2: 2.46742  Sterimol/B3: 2.52793
  Sterimol/B4: 7.55623  Sterimol/L: 23.359 
 
 Surface and Volume Properties
  Accessible surface: 691.648  Positive charged surface: 449.11  Negative charged surface: 242.538  Volume: 357.25
  Hydrophobic surface: 460.886  Hydrophilic surface: 230.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.