MMsINC Database Search


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MMsINC code: MMs01714205

Type: Neutral
Formula: C₁₄H₉ClF₄N₂O

SMILES:

Clc1ccc(cc1NC(=O)Nc1ccccc1F)C(F)(F)F

InChI:

InChI=1/C14H9ClF4N2O/c15-9-6-5-8(14(17,18)19)7-12(9)21-13(22)20-11-4-2-1-3-10(11)16/h1-7H,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7111 kcal/mol

Physical Properties
Molecular Weight: 332.684 g/mol	logS: -5.33787	SlogP: 5.4534	Reactive groups: 0

Topological Properties
Globularity: 0.0186229	Sterimol/B1: 2.51946	Sterimol/B2: 2.66938	Sterimol/B3: 2.68502
Sterimol/B4: 7.3571	Sterimol/L: 14.5026

Surface and Volume Properties
Accessible surface: 504.654	Positive charged surface: 186.004	Negative charged surface: 318.65	Volume: 254.5
Hydrophobic surface: 349.203	Hydrophilic surface: 155.451

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.