MMsINC Database Search


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

MMsINC code: MMs01781022

Type: Neutral
Formula: C₁₆H₁₂ClF₆N₃O

SMILES:

Clc1ccc(nc1)NC(NC(=O)c1ccccc1C)(C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C16H12ClF6N3O/c1-9-4-2-3-5-11(9)13(27)26-14(15(18,19)20,16(21,22)23)25-12-7-6-10(17)8-24-12/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)=147.067 kcal/mol

Physical Properties
Molecular Weight: 411.733 g/mol	logS: -5.60508	SlogP: 5.54602	Reactive groups: 0

Topological Properties
Globularity: 0.33772	Sterimol/B1: 1.99901	Sterimol/B2: 4.75733	Sterimol/B3: 6.72575
Sterimol/B4: 7.81509	Sterimol/L: 12.4777

Surface and Volume Properties
Accessible surface: 539.814	Positive charged surface: 209.644	Negative charged surface: 330.17	Volume: 305.625
Hydrophobic surface: 347.192	Hydrophilic surface: 192.622

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.