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MMsINC code: MMs00339248

Type: Neutral
Formula: C₁₈H₁₅ClF₃N₃O₃

SMILES:

Clc1ccc(NC(=O)\C=C(/NNC(=O)c2ccccc2O)\C)cc1C(F)(F)F

InChI:

InChI=1/C18H15ClF3N3O3/c1-10(24-25-17(28)12-4-2-3-5-15(12)26)8-16(27)23-11-6-7-14(19)13(9-11)18(20,21)22/h2-9,24,26H,1H3,(H,23,27)(H,25,28)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.573 kcal/mol

Physical Properties
Molecular Weight: 413.783 g/mol	logS: -5.23235	SlogP: 4.1528	Reactive groups: 0

Topological Properties
Globularity: 0.0210407	Sterimol/B1: 2.2961	Sterimol/B2: 3.26744	Sterimol/B3: 3.2906
Sterimol/B4: 8.54523	Sterimol/L: 19.519

Surface and Volume Properties
Accessible surface: 636.772	Positive charged surface: 283.036	Negative charged surface: 353.735	Volume: 335.25
Hydrophobic surface: 420.464	Hydrophilic surface: 216.308

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00339249
ASINEX-ZINC04471816