MMsINC Database Search


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MMsINC code: MMs00199272

Type: Neutral
Formula: C₁₈H₁₅ClF₃N₅O

SMILES:

Clc1ccc(cc1)-c1n(nc(c1)C(F)(F)F)-c1ncnc(N2CCOCC2)c1

InChI:

InChI=1/C18H15ClF3N5O/c19-13-3-1-12(2-4-13)14-9-15(18(20,21)22)25-27(14)17-10-16(23-11-24-17)26-5-7-28-8-6-26/h1-4,9-11H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.723 kcal/mol

Physical Properties
Molecular Weight: 409.799 g/mol	logS: -5.622	SlogP: 4.1496	Reactive groups: 0

Topological Properties
Globularity: 0.0320225	Sterimol/B1: 2.79625	Sterimol/B2: 3.31156	Sterimol/B3: 5.94983
Sterimol/B4: 7.41087	Sterimol/L: 15.4613

Surface and Volume Properties
Accessible surface: 615.87	Positive charged surface: 326.898	Negative charged surface: 288.972	Volume: 335.75
Hydrophobic surface: 418.203	Hydrophilic surface: 197.667

Pharmacophoric Properties
Hydrogen bond donors: 0	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.