MMsINC Database Search


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MMsINC code: MMs01781023

Type: Neutral
Formula: C₁₆H₁₂ClF₆N₃O

SMILES:

Clc1ccc(nc1)NC(NC(=O)c1ccc(cc1)C)(C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C16H12ClF6N3O/c1-9-2-4-10(5-3-9)13(27)26-14(15(18,19)20,16(21,22)23)25-12-7-6-11(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)=137.545 kcal/mol

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

Topological Properties
Globularity: 0.163691	Sterimol/B1: 3.32824	Sterimol/B2: 4.20941	Sterimol/B3: 5.58359
Sterimol/B4: 6.97887	Sterimol/L: 13.4241

Surface and Volume Properties
Accessible surface: 565.519	Positive charged surface: 219.892	Negative charged surface: 345.627	Volume: 304.5
Hydrophobic surface: 364.381	Hydrophilic surface: 201.138

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.