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ASINEX-ZINC04385555

 MMsINC code: MMs00330243
Type: Neutral
Formula: C19H16N4O3
SMILES:   O=C1Nc2n(c3c(n2)cccc3)C(C1)C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C19H16N4O3/c1-11(24)12-6-8-13(9-7-12)20-18(26)16-10-17(25)22-19-21-14-4-2-3-5-15(14)23(16)19/h2-9,16H,10H2,1H3,(H,20,26)(H,21,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.362 g/mol  logS: -4.84188  SlogP: 2.8564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05807  Sterimol/B1: 3.63833  Sterimol/B2: 3.71973  Sterimol/B3: 5.70261
  Sterimol/B4: 6.29317  Sterimol/L: 16.1652 
 
 Surface and Volume Properties
  Accessible surface: 578.519  Positive charged surface: 323.497  Negative charged surface: 255.022  Volume: 315
  Hydrophobic surface: 387.101  Hydrophilic surface: 191.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.