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ASINEX-ZINC03833709

 MMsINC code: MMs00290447
Type: Neutral
Formula: C17H16F3N3O2
SMILES:   FC(F)(F)C1=NC(=O)NC(=C1)\C=C\c1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C17H16F3N3O2/c18-17(19,20)15-11-13(21-16(24)22-15)4-1-12-2-5-14(6-3-12)23-7-9-25-10-8-23/h1-6,11H,7-10H2,(H,21,22,24)/b4-1+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.328 g/mol  logS: -4.541  SlogP: 3.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161205  Sterimol/B1: 2.49046  Sterimol/B2: 2.77433  Sterimol/B3: 3.51073
  Sterimol/B4: 5.99125  Sterimol/L: 18.0976 
 
 Surface and Volume Properties
  Accessible surface: 569.521  Positive charged surface: 305.31  Negative charged surface: 264.211  Volume: 299.75
  Hydrophobic surface: 345.677  Hydrophilic surface: 223.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.