MMsINC Database Search


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MMsINC code: MMs02105943

Type: Neutral
Formula: C₂₀H₁₃ClF₃N₃O

SMILES:

Clc1ccccc1COn1c2cccnc2nc1-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C20H13ClF3N3O/c21-16-8-2-1-5-14(16)12-28-27-17-9-4-10-25-18(17)26-19(27)13-6-3-7-15(11-13)20(22,23)24/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8507 kcal/mol

Physical Properties
Molecular Weight: 403.791 g/mol	logS: -8.05469	SlogP: 5.9772	Reactive groups: 0

Topological Properties
Globularity: 0.0841631	Sterimol/B1: 2.52685	Sterimol/B2: 3.75258	Sterimol/B3: 6.38668
Sterimol/B4: 9.72624	Sterimol/L: 14.5632

Surface and Volume Properties
Accessible surface: 613.317	Positive charged surface: 260.655	Negative charged surface: 352.662	Volume: 337.125
Hydrophobic surface: 461.171	Hydrophilic surface: 152.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.