MMsINC Database Search


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MMsINC code: MMs02213886

Type: Neutral
Formula: C₁₄H₁₀ClF₃N₂O

SMILES:

Clc1ccc(cc1NC(=O)Nc1ccccc1)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0984 kcal/mol

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

Topological Properties
Globularity: 0.0220942	Sterimol/B1: 2.51801	Sterimol/B2: 2.80705	Sterimol/B3: 3.36688
Sterimol/B4: 6.7113	Sterimol/L: 14.4013

Surface and Volume Properties
Accessible surface: 508.245	Positive charged surface: 198.784	Negative charged surface: 309.461	Volume: 251.75
Hydrophobic surface: 350.051	Hydrophilic surface: 158.194

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.