MMsINC Database Search


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MMsINC code: MMs00508981

Type: Neutral
Formula: C₂₂H₁₇F₃N₄

SMILES:

FC(F)(F)c1ccc(-n2ncc-3c2CC(c2nc4c(nc2-3)cccc4)(C)C)cc1

InChI:

InChI=1/C22H17F3N4/c1-21(2)11-18-15(19-20(21)28-17-6-4-3-5-16(17)27-19)12-26-29(18)14-9-7-13(8-10-14)22(23,24)25/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.724 kcal/mol

Physical Properties
Molecular Weight: 394.4 g/mol	logS: -5.218	SlogP: 5.64647	Reactive groups: 0

Topological Properties
Globularity: 0.0500487	Sterimol/B1: 2.01559	Sterimol/B2: 3.52202	Sterimol/B3: 5.22327
Sterimol/B4: 6.51454	Sterimol/L: 18.3592

Surface and Volume Properties
Accessible surface: 617.026	Positive charged surface: 318.267	Negative charged surface: 298.76	Volume: 348.75
Hydrophobic surface: 430.326	Hydrophilic surface: 186.7

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.