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MMsINC code: MMs02157331

Type: Neutral
Formula: C₁₄H₁₀Cl₂F₃N₃O

SMILES:

Clc1cc(cnc1CNC(=O)Nc1ccc(Cl)cc1)C(F)(F)F

InChI:

InChI=1/C14H10Cl2F3N3O/c15-9-1-3-10(4-2-9)22-13(23)21-7-12-11(16)5-8(6-20-12)14(17,18)19/h1-6H,7H2,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0292 kcal/mol

Physical Properties
Molecular Weight: 364.154 g/mol	logS: -4.616	SlogP: 5.3068	Reactive groups: 0

Topological Properties
Globularity: 0.0349934	Sterimol/B1: 3.34767	Sterimol/B2: 3.4884	Sterimol/B3: 3.58352
Sterimol/B4: 4.85157	Sterimol/L: 18.7473

Surface and Volume Properties
Accessible surface: 556.973	Positive charged surface: 220.745	Negative charged surface: 336.228	Volume: 281.625
Hydrophobic surface: 375.404	Hydrophilic surface: 181.569

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: no related molecules available.