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ENAMINE-ZINC03416469

MMsINC code: MMs01429193

Type: Neutral
Formula: C21H16N4O2
SMILES:   O1CCOc2c1cc(Nc1nc(nc3c1cccc3)-c1cccnc1)cc2
InChI:   InChI=1/C21H16N4O2/c1-2-6-17-16(5-1)21(25-20(24-17)14-4-3-9-22-13-14)23-15-7-8-18-19(12-15)27-11-10-26-18/h1-9,12-13H,10-11H2,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.385 g/mol  logS: -5.74312  SlogP: 4.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216908  Sterimol/B1: 2.56351  Sterimol/B2: 2.75619  Sterimol/B3: 3.15244
  Sterimol/B4: 11.4869  Sterimol/L: 15.4987 
 
 Surface and Volume Properties
  Accessible surface: 590.14  Positive charged surface: 390.246  Negative charged surface: 189.079  Volume: 332.125
  Hydrophobic surface: 512.618  Hydrophilic surface: 77.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.