MMsINC Database Search


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MMsINC code: MMs01653833

Type: Neutral
Formula: C₁₃H₆ClF₃N₂O

SMILES:

Clc1cc(cnc1Oc1ccccc1C#N)C(F)(F)F

InChI:

InChI=1/C13H6ClF3N2O/c14-10-5-9(13(15,16)17)7-19-12(10)20-11-4-2-1-3-8(11)6-18/h1-5,7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8567 kcal/mol

Physical Properties
Molecular Weight: 298.651 g/mol	logS: -4.36248	SlogP: 4.72928	Reactive groups: 0

Topological Properties
Globularity: 0.152444	Sterimol/B1: 3.13167	Sterimol/B2: 4.13691	Sterimol/B3: 4.33318
Sterimol/B4: 5.94177	Sterimol/L: 13.1902

Surface and Volume Properties
Accessible surface: 467.243	Positive charged surface: 171.29	Negative charged surface: 295.953	Volume: 233.125
Hydrophobic surface: 295.177	Hydrophilic surface: 172.066

Pharmacophoric Properties
Hydrogen bond donors: 0	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.