MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01128818

Type: Neutral
Formula: C₂₁H₁₃ClF₃N₃

SMILES:

Clc1ccccc1-c1nc(Nc2cc(ccc2)C(F)(F)F)c2c(n1)cccc2

InChI:

InChI=1/C21H13ClF3N3/c22-17-10-3-1-8-15(17)19-27-18-11-4-2-9-16(18)20(28-19)26-14-7-5-6-13(12-14)21(23,24)25/h1-12H,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.437 kcal/mol

Physical Properties
Molecular Weight: 399.803 g/mol	logS: -8.5425	SlogP: 7.0241	Reactive groups: 0

Topological Properties
Globularity: 0.0480178	Sterimol/B1: 2.55506	Sterimol/B2: 3.47663	Sterimol/B3: 3.82813
Sterimol/B4: 11.6208	Sterimol/L: 14.2521

Surface and Volume Properties
Accessible surface: 582.214	Positive charged surface: 258.287	Negative charged surface: 313.496	Volume: 334.875
Hydrophobic surface: 440.092	Hydrophilic surface: 142.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.