MMsINC Database Search


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MMsINC code: MMs00597836

Type: Neutral
Formula: C₁₄H₁₀ClF₃N₂O

SMILES:

Clc1cc(NC(=O)Nc2cc(ccc2)C(F)(F)F)ccc1

InChI:

InChI=1/C14H10ClF3N2O/c15-10-4-2-6-12(8-10)20-13(21)19-11-5-1-3-9(7-11)14(16,17)18/h1-8H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2881 kcal/mol

Physical Properties
Molecular Weight: 314.694 g/mol	logS: -5.04289	SlogP: 5.3143	Reactive groups: 0

Topological Properties
Globularity: 0.0416802	Sterimol/B1: 2.097	Sterimol/B2: 3.10175	Sterimol/B3: 4.65454
Sterimol/B4: 5.32273	Sterimol/L: 15.7827

Surface and Volume Properties
Accessible surface: 507.642	Positive charged surface: 198.096	Negative charged surface: 309.545	Volume: 253.125
Hydrophobic surface: 345.911	Hydrophilic surface: 161.731

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.