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IFLAB-ZINC04033095

 MMsINC code: MMs02008237
Type: Neutral
Formula: C21H15F3N4O
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C21H15F3N4O/c1-13-3-4-15(18-12-28-10-2-9-25-20(28)27-18)11-17(13)26-19(29)14-5-7-16(8-6-14)21(22,23)24/h2-12H,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.372 g/mol  logS: -6.64529  SlogP: 5.62772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114838  Sterimol/B1: 2.36014  Sterimol/B2: 2.65001  Sterimol/B3: 2.92408
  Sterimol/B4: 9.84453  Sterimol/L: 18.9597 
 
 Surface and Volume Properties
  Accessible surface: 630.725  Positive charged surface: 302.005  Negative charged surface: 328.72  Volume: 345.5
  Hydrophobic surface: 410.615  Hydrophilic surface: 220.11
 
 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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Ions/Tautomers related molecules: no related molecules available.