MMsINC Database Search


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MMsINC code: MMs03293859

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂O₃

SMILES:

Clc1cc(cnc1NC(=O)c1cc(OC)c(OC)cc1)C(F)(F)F

InChI:

InChI=1/C15H12ClF3N2O3/c1-23-11-4-3-8(5-12(11)24-2)14(22)21-13-10(16)6-9(7-20-13)15(17,18)19/h3-7H,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7538 kcal/mol

Physical Properties
Molecular Weight: 360.719 g/mol	logS: -4.29959	SlogP: 4.3348	Reactive groups: 0

Topological Properties
Globularity: 0.00894205	Sterimol/B1: 2.37299	Sterimol/B2: 2.81553	Sterimol/B3: 3.17677
Sterimol/B4: 7.49405	Sterimol/L: 17.0907

Surface and Volume Properties
Accessible surface: 563.404	Positive charged surface: 303.969	Negative charged surface: 259.435	Volume: 288.875
Hydrophobic surface: 392.411	Hydrophilic surface: 170.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.