MMsINC Database Search


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MMsINC code: MMs02154847

Type: Neutral
Formula: C₁₃H₈Cl₂F₃N₃O

SMILES:

Clc1cc(NC(=O)Nc2cnccc2C(F)(F)F)cc(Cl)c1

InChI:

InChI=1/C13H8Cl2F3N3O/c14-7-3-8(15)5-9(4-7)20-12(22)21-11-6-19-2-1-10(11)13(16,17)18/h1-6H,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5448 kcal/mol

Physical Properties
Molecular Weight: 350.127 g/mol	logS: -4.51904	SlogP: 5.3627	Reactive groups: 0

Topological Properties
Globularity: 0.0502563	Sterimol/B1: 3.33196	Sterimol/B2: 3.91212	Sterimol/B3: 4.10937
Sterimol/B4: 4.70622	Sterimol/L: 15.2459

Surface and Volume Properties
Accessible surface: 518.536	Positive charged surface: 198.516	Negative charged surface: 320.02	Volume: 261.5
Hydrophobic surface: 360.333	Hydrophilic surface: 158.203

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