MMsINC Database Search


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MMsINC code: MMs02613437

Type: Neutral
Formula: C₂₂H₁₅F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(Nc2nc(nc(c2)-c2ccccc2)-c2ncccc2)cc1

InChI:

InChI=1/C22H15F3N4O/c23-22(24,25)30-17-11-9-16(10-12-17)27-20-14-19(15-6-2-1-3-7-15)28-21(29-20)18-8-4-5-13-26-18/h1-14H,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.288 kcal/mol

Physical Properties
Molecular Weight: 408.383 g/mol	logS: -7.20015	SlogP: 6.2677	Reactive groups: 0

Topological Properties
Globularity: 0.0201302	Sterimol/B1: 3.20603	Sterimol/B2: 3.23974	Sterimol/B3: 4.38014
Sterimol/B4: 8.33335	Sterimol/L: 18.667

Surface and Volume Properties
Accessible surface: 634.709	Positive charged surface: 311.485	Negative charged surface: 317.816	Volume: 355.125
Hydrophobic surface: 459.079	Hydrophilic surface: 175.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.