MMsINC Database Search


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MMsINC code: MMs00498744

Type: Neutral
Formula: C₁₁H₅ClF₃N₃

SMILES:

Clc1ccccc1NC(=C(C#N)C#N)C(F)(F)F

InChI:

InChI=1/C11H5ClF3N3/c12-8-3-1-2-4-9(8)18-10(11(13,14)15)7(5-16)6-17/h1-4,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3361 kcal/mol

Physical Properties
Molecular Weight: 271.629 g/mol	logS: -4.33432	SlogP: 4.03537	Reactive groups: 0

Topological Properties
Globularity: 0.177253	Sterimol/B1: 2.43434	Sterimol/B2: 3.18662	Sterimol/B3: 4.90339
Sterimol/B4: 5.99736	Sterimol/L: 12.2888

Surface and Volume Properties
Accessible surface: 431.384	Positive charged surface: 139.838	Negative charged surface: 291.546	Volume: 210.75
Hydrophobic surface: 207.774	Hydrophilic surface: 223.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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.