MMsINC Database Search


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MMsINC code: MMs00561427

Type: Neutral
Formula: C₁₆H₁₂ClF₆N₃O

SMILES:

Clc1ccc(cc1)C(=O)NC(Nc1ncc(cc1)C)(C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C16H12ClF6N3O/c1-9-2-7-12(24-8-9)25-14(15(18,19)20,16(21,22)23)26-13(27)10-3-5-11(17)6-4-10/h2-8H,1H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.01 kcal/mol

Physical Properties
Molecular Weight: 411.733 g/mol	logS: -5.29163	SlogP: 5.54602	Reactive groups: 0

Topological Properties
Globularity: 0.237017	Sterimol/B1: 1.98773	Sterimol/B2: 3.43061	Sterimol/B3: 4.21821
Sterimol/B4: 9.81474	Sterimol/L: 13.1092

Surface and Volume Properties
Accessible surface: 558.104	Positive charged surface: 220.02	Negative charged surface: 338.084	Volume: 306.25
Hydrophobic surface: 354.123	Hydrophilic surface: 203.981

Pharmacophoric Properties
Hydrogen bond donors: 2	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.