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MMsINC code: MMs00053165

Type: Neutral
Formula: C₁₅H₁₄Cl₂F₃N₃

SMILES:

Clc1cc(cnc1NCCNCc1ccc(Cl)cc1)C(F)(F)F

InChI:

InChI=1/C15H14Cl2F3N3/c16-12-3-1-10(2-4-12)8-21-5-6-22-14-13(17)7-11(9-23-14)15(18,19)20/h1-4,7,9,21H,5-6,8H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9791 kcal/mol

Physical Properties
Molecular Weight: 364.198 g/mol	logS: -4.29443	SlogP: 5.1868	Reactive groups: 0

Topological Properties
Globularity: 0.0397728	Sterimol/B1: 2.42227	Sterimol/B2: 4.25931	Sterimol/B3: 4.82626
Sterimol/B4: 5.15146	Sterimol/L: 19.2524

Surface and Volume Properties
Accessible surface: 597.299	Positive charged surface: 273.128	Negative charged surface: 324.171	Volume: 300.5
Hydrophobic surface: 443.901	Hydrophilic surface: 153.398

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00053167
APOLLO-ZINC02555693