MMsINC Database Search


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MMsINC code: MMs02240849

Type: Neutral
Formula: C₈H₅ClF₃N₂+

SMILES:

Clc1[nH+]c2cc(ccc2[nH]1)C(F)(F)F

InChI:

InChI=1/C8H4ClF3N2/c9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h1-3H,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8083 kcal/mol

Physical Properties
Molecular Weight: 221.589 g/mol	logS: -4.17277	SlogP: 2.9657	Reactive groups: 0

Topological Properties
Globularity: 0.0214267	Sterimol/B1: 2.57776	Sterimol/B2: 2.58924	Sterimol/B3: 2.96291
Sterimol/B4: 4.94657	Sterimol/L: 12.0345

Surface and Volume Properties
Accessible surface: 364.209	Positive charged surface: 132.356	Negative charged surface: 231.853	Volume: 163
Hydrophobic surface: 179.288	Hydrophilic surface: 184.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs02240850
NCID-ZINC01584145