MMsINC Database Search


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MMsINC code: MMs03360241

Type: Neutral
Formula: C₁₇H₁₃ClF₃N₃O₃

SMILES:

Clc1cc(C(=O)N\N=C(/C)\c2cc(NC(=O)C(F)(F)F)ccc2)c(O)cc1

InChI:

InChI=1/C17H13ClF3N3O3/c1-9(23-24-15(26)13-8-11(18)5-6-14(13)25)10-3-2-4-12(7-10)22-16(27)17(19,20)21/h2-8,25H,1H3,(H,22,27)(H,24,26)/b23-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.085 kcal/mol

Physical Properties
Molecular Weight: 399.756 g/mol	logS: -5.50173	SlogP: 4.1203	Reactive groups: 0

Topological Properties
Globularity: 0.0774906	Sterimol/B1: 2.38529	Sterimol/B2: 3.80739	Sterimol/B3: 4.53332
Sterimol/B4: 9.31776	Sterimol/L: 16.7284

Surface and Volume Properties
Accessible surface: 605.853	Positive charged surface: 250.559	Negative charged surface: 355.294	Volume: 318.625
Hydrophobic surface: 350.269	Hydrophilic surface: 255.584

Pharmacophoric Properties
Hydrogen bond donors: 3	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.