MMsINC Database Search


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MMsINC code: MMs01578478

Type: Tautomer
Formula: C₁₉H₁₉ClF₃N₃

SMILES:

Clc1ccc(cc1)CN1CCN(\N=C\c2ccccc2C(F)(F)F)CC1

InChI:

InChI=1/C19H19ClF3N3/c20-17-7-5-15(6-8-17)14-25-9-11-26(12-10-25)24-13-16-3-1-2-4-18(16)19(21,22)23/h1-8,13H,9-12,14H2/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.634 kcal/mol

Physical Properties
Molecular Weight: 381.829 g/mol	logS: -4.8641	SlogP: 5.0884	Reactive groups: 0

Topological Properties
Globularity: 0.0402305	Sterimol/B1: 2.48225	Sterimol/B2: 3.36154	Sterimol/B3: 3.41876
Sterimol/B4: 6.84709	Sterimol/L: 18.6333

Surface and Volume Properties
Accessible surface: 610.119	Positive charged surface: 331.608	Negative charged surface: 278.511	Volume: 337.875
Hydrophobic surface: 513.283	Hydrophilic surface: 96.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01578477
ENAMINE-ZINC05044412