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MMsINC code: MMs00339249

Type: Tautomer
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)=125.479 kcal/mol

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

Topological Properties
Globularity: 0.0287007	Sterimol/B1: 2.21549	Sterimol/B2: 2.7491	Sterimol/B3: 4.31495
Sterimol/B4: 8.47989	Sterimol/L: 19.4113

Surface and Volume Properties
Accessible surface: 640.497	Positive charged surface: 279.753	Negative charged surface: 360.743	Volume: 336.75
Hydrophobic surface: 410.658	Hydrophilic surface: 229.839

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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Parent related molecule:

MMs00339248
ASINEX-ZINC04471816