MMsINC Database Search


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MMsINC code: MMs00600126

Type: Neutral
Formula: C₁₄H₉Cl₂F₃N₂O

SMILES:

Clc1ccc(cc1NC(=O)Nc1ccc(Cl)cc1)C(F)(F)F

InChI:

InChI=1/C14H9Cl2F3N2O/c15-9-2-4-10(5-3-9)20-13(22)21-12-7-8(14(17,18)19)1-6-11(12)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)=70.9736 kcal/mol

Physical Properties
Molecular Weight: 349.139 g/mol	logS: -5.77718	SlogP: 5.9677	Reactive groups: 0

Topological Properties
Globularity: 0.0220239	Sterimol/B1: 2.097	Sterimol/B2: 3.2323	Sterimol/B3: 3.6122
Sterimol/B4: 6.4641	Sterimol/L: 15.4291

Surface and Volume Properties
Accessible surface: 529.205	Positive charged surface: 176.476	Negative charged surface: 352.728	Volume: 268.5
Hydrophobic surface: 374.052	Hydrophilic surface: 155.153

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.