MMsINC Database Search


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MMsINC code: MMs02135425

Type: Neutral
Formula: C₁₃H₆ClF₃N₂O

SMILES:

Clc1cc(cnc1Oc1ccc(cc1)C#N)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3663 kcal/mol

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

Topological Properties
Globularity: 0.0815129	Sterimol/B1: 2.43836	Sterimol/B2: 3.08982	Sterimol/B3: 4.46217
Sterimol/B4: 5.99258	Sterimol/L: 14.9499

Surface and Volume Properties
Accessible surface: 481.955	Positive charged surface: 183.916	Negative charged surface: 298.039	Volume: 234.25
Hydrophobic surface: 291.858	Hydrophilic surface: 190.097

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.