MMsINC Database Search


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MMsINC code: MMs00050917

Type: Tautomer
Formula: C₁₁H₁₂ClF₃N₂

SMILES:

Clc1ccc(N2CCNCC2)cc1C(F)(F)F

InChI:

InChI=1/C11H12ClF3N2/c12-10-2-1-8(7-9(10)11(13,14)15)17-5-3-16-4-6-17/h1-2,7,16H,3-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.464 kcal/mol

Physical Properties
Molecular Weight: 264.678 g/mol	logS: -3.01891	SlogP: 3.0799	Reactive groups: 0

Topological Properties
Globularity: 0.0564726	Sterimol/B1: 2.83505	Sterimol/B2: 2.94602	Sterimol/B3: 3.11676
Sterimol/B4: 5.72654	Sterimol/L: 12.7116

Surface and Volume Properties
Accessible surface: 426.282	Positive charged surface: 229.086	Negative charged surface: 197.196	Volume: 214.5
Hydrophobic surface: 289.619	Hydrophilic surface: 136.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00050916
APOLLO-ZINC02168451