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PUBCHEM-ZINC02182345

 MMsINC code: MMs02882478
Type: Tautomer
Formula: C21H17F3N4O
SMILES:   FC(F)(F)c1cc(N\C=C/2\CCc3n(nc(c3C\2=O)C)-c2ncccc2)ccc1
InChI:   InChI=1/C21H17F3N4O/c1-13-19-17(28(27-13)18-7-2-3-10-25-18)9-8-14(20(19)29)12-26-16-6-4-5-15(11-16)21(22,23)24/h2-7,10-12,26H,8-9H2,1H3/b14-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.388 g/mol  logS: -4.35843  SlogP: 5.03089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0160444  Sterimol/B1: 1.969  Sterimol/B2: 2.98369  Sterimol/B3: 3.01313
  Sterimol/B4: 9.37599  Sterimol/L: 19.0279 
 
 Surface and Volume Properties
  Accessible surface: 641.889  Positive charged surface: 328.671  Negative charged surface: 313.218  Volume: 348.125
  Hydrophobic surface: 469.505  Hydrophilic surface: 172.384
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02882477
PUBCHEM-ZINC02182345