MMsINC Database Search


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MMsINC code: MMs03963296

Type: Neutral
Formula: C₂₂H₁₈F₃N₃

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H18F3N3/c1-13-9-10-17(11-14(13)2)28-21-20(15(3)27-28)18(22(23,24)25)12-19(26-21)16-7-5-4-6-8-16/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.321 kcal/mol

Physical Properties
Molecular Weight: 381.401 g/mol	logS: -8.07735	SlogP: 6.34306	Reactive groups: 0

Topological Properties
Globularity: 0.0327871	Sterimol/B1: 2.6616	Sterimol/B2: 3.85421	Sterimol/B3: 4.54923
Sterimol/B4: 8.89516	Sterimol/L: 15.3431

Surface and Volume Properties
Accessible surface: 614.798	Positive charged surface: 288.707	Negative charged surface: 314.999	Volume: 348.125
Hydrophobic surface: 509.793	Hydrophilic surface: 105.005

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.