MMsINC Database Search


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MMsINC code: MMs02155158

Type: Neutral
Formula: C₁₉H₁₂ClF₃N₂O₂

SMILES:

Clc1ccc(Oc2ncccc2NC(=O)c2ccccc2C(F)(F)F)cc1

InChI:

InChI=1/C19H12ClF3N2O2/c20-12-7-9-13(10-8-12)27-18-16(6-3-11-24-18)25-17(26)14-4-1-2-5-15(14)19(21,22)23/h1-11H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.051 kcal/mol

Physical Properties
Molecular Weight: 392.764 g/mol	logS: -5.98154	SlogP: 6.1099	Reactive groups: 0

Topological Properties
Globularity: 0.0526406	Sterimol/B1: 2.50093	Sterimol/B2: 2.72915	Sterimol/B3: 4.28045
Sterimol/B4: 8.63605	Sterimol/L: 17.492

Surface and Volume Properties
Accessible surface: 602.265	Positive charged surface: 270.21	Negative charged surface: 332.055	Volume: 322.75
Hydrophobic surface: 486.678	Hydrophilic surface: 115.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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.