MMsINC Database Search


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MMsINC code: MMs01712500

Type: Neutral
Formula: C₁₃H₈ClF₄N₃O

SMILES:

Clc1cc(cnc1NC(=O)Nc1ccccc1F)C(F)(F)F

InChI:

InChI=1/C13H8ClF4N3O/c14-8-5-7(13(16,17)18)6-19-11(8)21-12(22)20-10-4-2-1-3-9(10)15/h1-6H,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0635 kcal/mol

Physical Properties
Molecular Weight: 333.672 g/mol	logS: -4.39099	SlogP: 4.8484	Reactive groups: 0

Topological Properties
Globularity: 0.0140926	Sterimol/B1: 2.14698	Sterimol/B2: 2.51931	Sterimol/B3: 2.97803
Sterimol/B4: 6.98829	Sterimol/L: 15.7279

Surface and Volume Properties
Accessible surface: 499.954	Positive charged surface: 202.444	Negative charged surface: 297.511	Volume: 250.125
Hydrophobic surface: 330.433	Hydrophilic surface: 169.521

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.