MMsINC Database Search


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MMsINC code: MMs03223303

Type: Neutral
Formula: C₁₇H₁₄Cl₂F₃N₃O

SMILES:

Clc1cc(cnc1C(C(=O)\N=C\N(C)C)c1ccc(Cl)cc1)C(F)(F)F

InChI:

InChI=1/C17H14Cl2F3N3O/c1-25(2)9-24-16(26)14(10-3-5-12(18)6-4-10)15-13(19)7-11(8-23-15)17(20,21)22/h3-9,14H,1-2H3/b24-9+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5217 kcal/mol

Physical Properties
Molecular Weight: 404.219 g/mol	logS: -4.92722	SlogP: 4.9671	Reactive groups: 0

Topological Properties
Globularity: 0.136776	Sterimol/B1: 4.5202	Sterimol/B2: 4.5368	Sterimol/B3: 4.80873
Sterimol/B4: 7.92924	Sterimol/L: 15.5135

Surface and Volume Properties
Accessible surface: 618.146	Positive charged surface: 308.833	Negative charged surface: 309.313	Volume: 330.375
Hydrophobic surface: 472.334	Hydrophilic surface: 145.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.