MMsINC Database Search


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MMsINC code: MMs01819494

Type: Neutral
Formula: C₁₅H₁₀ClF₆N₃O₂

SMILES:

Clc1ccc(nc1)NC(=O)NC(Oc1ccccc1)(C(F)(F)F)C(F)(F)F

InChI:

InChI=1/C15H10ClF6N3O2/c16-9-6-7-11(23-8-9)24-12(26)25-13(14(17,18)19,15(20,21)22)27-10-4-2-1-3-5-10/h1-8H,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.49 kcal/mol

Physical Properties
Molecular Weight: 413.705 g/mol	logS: -5.28226	SlogP: 5.5962	Reactive groups: 0

Topological Properties
Globularity: 0.190821	Sterimol/B1: 2.45547	Sterimol/B2: 3.29202	Sterimol/B3: 4.5351
Sterimol/B4: 8.69567	Sterimol/L: 14.3552

Surface and Volume Properties
Accessible surface: 555.543	Positive charged surface: 219.204	Negative charged surface: 336.34	Volume: 296.25
Hydrophobic surface: 347.851	Hydrophilic surface: 207.692

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.