MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02153526

Type: Neutral
Formula: C₁₇H₁₁ClF₃N₃O₃

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)c1[nH]c2c(c1)cc(OC(F)(F)F)cc2

InChI:

InChI=1/C17H11ClF3N3O3/c18-11-3-1-9(2-4-11)15(25)23-24-16(26)14-8-10-7-12(27-17(19,20)21)5-6-13(10)22-14/h1-8,22H,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2249 kcal/mol

Physical Properties
Molecular Weight: 397.74 g/mol	logS: -5.94984	SlogP: 4.2146	Reactive groups: 0

Topological Properties
Globularity: 0.0024405	Sterimol/B1: 2.5108	Sterimol/B2: 2.63609	Sterimol/B3: 2.64003
Sterimol/B4: 5.6476	Sterimol/L: 22.1454

Surface and Volume Properties
Accessible surface: 604.168	Positive charged surface: 216.896	Negative charged surface: 381.711	Volume: 314.875
Hydrophobic surface: 364.733	Hydrophilic surface: 239.435

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.