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ASINEX-ZINC05002845

 MMsINC code: MMs00432308
Type: Neutral
Formula: C18H15FN4O
SMILES:   Fc1ccccc1\C=N/Nc1nc(nc(c1)C)-c1ccccc1O
InChI:   InChI=1/C18H15FN4O/c1-12-10-17(23-20-11-13-6-2-4-8-15(13)19)22-18(21-12)14-7-3-5-9-16(14)24/h2-11,24H,1H3,(H,21,22,23)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.343 g/mol  logS: -5.15311  SlogP: 3.74272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018363  Sterimol/B1: 1.969  Sterimol/B2: 2.51669  Sterimol/B3: 3.30923
  Sterimol/B4: 9.15467  Sterimol/L: 16.8742 
 
 Surface and Volume Properties
  Accessible surface: 571.774  Positive charged surface: 337.474  Negative charged surface: 229.154  Volume: 300.875
  Hydrophobic surface: 481.302  Hydrophilic surface: 90.472
 
 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.