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MMsINC code: MMs02113568

Type: Neutral
Formula: C₁₇H₁₁ClF₃N₆+

SMILES:

Clc1cc(cnc1-n1ncnc1-c1ccccc1-n1cc[nH+]c1)C(F)(F)F

InChI:

InChI=1/C17H10ClF3N6/c18-13-7-11(17(19,20)21)8-23-16(13)27-15(24-9-25-27)12-3-1-2-4-14(12)26-6-5-22-10-26/h1-10H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1399 kcal/mol

Physical Properties
Molecular Weight: 391.764 g/mol	logS: -5.52857	SlogP: 3.9178	Reactive groups: 0

Topological Properties
Globularity: 0.2149	Sterimol/B1: 2.41139	Sterimol/B2: 2.89757	Sterimol/B3: 5.88968
Sterimol/B4: 8.13887	Sterimol/L: 14.4351

Surface and Volume Properties
Accessible surface: 575.897	Positive charged surface: 321.999	Negative charged surface: 253.898	Volume: 318
Hydrophobic surface: 326.789	Hydrophilic surface: 249.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs02113569
KEYORGANICS-ZINC03134662