MMsINC Database Search


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MMsINC code: MMs02225095

Type: Neutral
Formula: C₁₄H₁₁Cl₂F₃N+

SMILES:

Clc1ccc(cc1)C([NH3+])(C(F)(F)F)c1ccc(Cl)cc1

InChI:

InChI=1/C14H10Cl2F3N/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8H,20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6239 kcal/mol

Physical Properties
Molecular Weight: 321.149 g/mol	logS: -5.34488	SlogP: 4.7726	Reactive groups: 0

Topological Properties
Globularity: 0.257462	Sterimol/B1: 2.45472	Sterimol/B2: 3.64524	Sterimol/B3: 4.87496
Sterimol/B4: 5.36835	Sterimol/L: 14.0127

Surface and Volume Properties
Accessible surface: 479.331	Positive charged surface: 175.633	Negative charged surface: 303.698	Volume: 258.5
Hydrophobic surface: 361.853	Hydrophilic surface: 117.478

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

MMs02225096
NCID-ZINC01563310