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ASINEX-ZINC01358498

MMsINC code: MMs00245217

Type: Neutral
Formula: C16H16N4O2
SMILES:   O=C(Nc1ncc(NC(=O)c2ncccc2)c(c1)C)C1CC1
InChI:   InChI=1/C16H16N4O2/c1-10-8-14(20-15(21)11-5-6-11)18-9-13(10)19-16(22)12-4-2-3-7-17-12/h2-4,7-9,11H,5-6H2,1H3,(H,19,22)(H,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.1177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -1.97419  SlogP: 2.38582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192197  Sterimol/B1: 2.13282  Sterimol/B2: 2.75446  Sterimol/B3: 3.0789
  Sterimol/B4: 7.43839  Sterimol/L: 18.2848 
 
 Surface and Volume Properties
  Accessible surface: 560.203  Positive charged surface: 367.825  Negative charged surface: 192.378  Volume: 283
  Hydrophobic surface: 410.03  Hydrophilic surface: 150.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.