MMsINC Database Search


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MMsINC code: MMs02103490

Type: Neutral
Formula: C₂₀H₁₃ClF₃N₃O

SMILES:

Clc1ccc(cc1)-c1nc2ncccc2n1OCc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C20H13ClF3N3O/c21-16-8-6-14(7-9-16)19-26-18-17(5-2-10-25-18)27(19)28-12-13-3-1-4-15(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)=83.7813 kcal/mol

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

Topological Properties
Globularity: 0.0279309	Sterimol/B1: 2.53855	Sterimol/B2: 2.80756	Sterimol/B3: 2.88305
Sterimol/B4: 11.1215	Sterimol/L: 15.7742

Surface and Volume Properties
Accessible surface: 601.093	Positive charged surface: 248.438	Negative charged surface: 352.655	Volume: 338.125
Hydrophobic surface: 449.233	Hydrophilic surface: 151.86

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.