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PEAKDALE-ZINC01502591

MMsINC code: MMs02612787

Type: Neutral
Formula: C23H13F3N4O
SMILES:   FC(F)(F)c1ncc(cc1)-c1nc(c(cn1)-c1oc2c(n1)cccc2)-c1ccccc1
InChI:   InChI=1/C23H13F3N4O/c24-23(25,26)19-11-10-15(12-27-19)21-28-13-16(20(30-21)14-6-2-1-3-7-14)22-29-17-8-4-5-9-18(17)31-22/h1-13H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=127.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.378 g/mol  logS: -8.63558  SlogP: 6.3441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191282  Sterimol/B1: 2.37561  Sterimol/B2: 3.10039  Sterimol/B3: 3.21074
  Sterimol/B4: 9.19843  Sterimol/L: 18.897 
 
 Surface and Volume Properties
  Accessible surface: 642.327  Positive charged surface: 332.942  Negative charged surface: 301.41  Volume: 359.875
  Hydrophobic surface: 469.757  Hydrophilic surface: 172.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.