MMsINC Database Search


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MMsINC code: MMs03428444

Type: Neutral
Formula: C₁₇H₁₃ClF₃N₃O₃

SMILES:

Clc1cc(C(=O)N\N=C(/C)\c2ccc(NC(=O)C(F)(F)F)cc2)c(O)cc1

InChI:

InChI=1/C17H13ClF3N3O3/c1-9(23-24-15(26)13-8-11(18)4-7-14(13)25)10-2-5-12(6-3-10)22-16(27)17(19,20)21/h2-8,25H,1H3,(H,22,27)(H,24,26)/b23-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.922 kcal/mol

Physical Properties
Molecular Weight: 399.756 g/mol	logS: -5.50173	SlogP: 4.1203	Reactive groups: 0

Topological Properties
Globularity: 0.0290884	Sterimol/B1: 2.13597	Sterimol/B2: 2.86716	Sterimol/B3: 2.88569
Sterimol/B4: 10.2674	Sterimol/L: 16.6861

Surface and Volume Properties
Accessible surface: 604.588	Positive charged surface: 250.343	Negative charged surface: 354.245	Volume: 318.375
Hydrophobic surface: 348.202	Hydrophilic surface: 256.386

Pharmacophoric Properties
Hydrogen bond donors: 3	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.