MMsINC Database Search


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MMsINC code: MMs00615883

Type: Neutral
Formula: C₁₄H₉Cl₂F₃N₂O

SMILES:

Clc1ccc(cc1NC(=O)Nc1ccccc1Cl)C(F)(F)F

InChI:

InChI=1/C14H9Cl2F3N2O/c15-9-3-1-2-4-11(9)20-13(22)21-12-7-8(14(17,18)19)5-6-10(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)=77.5534 kcal/mol

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

Topological Properties
Globularity: 0.0186322	Sterimol/B1: 2.51593	Sterimol/B2: 2.63496	Sterimol/B3: 2.68902
Sterimol/B4: 7.39186	Sterimol/L: 14.5056

Surface and Volume Properties
Accessible surface: 520.304	Positive charged surface: 172.954	Negative charged surface: 347.35	Volume: 266.875
Hydrophobic surface: 370.488	Hydrophilic surface: 149.816

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.