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CHEMBLOCK-ZINC04629518

 MMsINC code: MMs00567047
Type: Neutral
Formula: C20H14N4O3
SMILES:   O1c2cc(ccc2OC1)C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C20H14N4O3/c25-19(14-4-7-17-18(10-14)27-12-26-17)22-15-5-2-13(3-6-15)16-11-24-9-1-8-21-20(24)23-16/h1-11H,12H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.357 g/mol  logS: -5.38337  SlogP: 3.7177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00656039  Sterimol/B1: 2.55305  Sterimol/B2: 2.67769  Sterimol/B3: 3.62454
  Sterimol/B4: 4.31674  Sterimol/L: 21.6755 
 
 Surface and Volume Properties
  Accessible surface: 606.707  Positive charged surface: 357.319  Negative charged surface: 249.388  Volume: 323.75
  Hydrophobic surface: 422.343  Hydrophilic surface: 184.364
 
 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.