MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02196565

Type: Neutral
Formula: C₁₃H₁₅F₃N₂

SMILES:

FC(F)(F)c1cc(\N=C/2\NCCCCC\2)ccc1

InChI:

InChI=1/C13H15F3N2/c14-13(15,16)10-5-4-6-11(9-10)18-12-7-2-1-3-8-17-12/h4-6,9H,1-3,7-8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0285 kcal/mol

Physical Properties
Molecular Weight: 256.271 g/mol	logS: -3.37436	SlogP: 4.2105	Reactive groups: 0

Topological Properties
Globularity: 0.0894756	Sterimol/B1: 2.37178	Sterimol/B2: 2.53113	Sterimol/B3: 4.13961
Sterimol/B4: 5.52357	Sterimol/L: 13.6929

Surface and Volume Properties
Accessible surface: 448.911	Positive charged surface: 252.279	Negative charged surface: 196.633	Volume: 228.375
Hydrophobic surface: 294.413	Hydrophilic surface: 154.498

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:

Ions/Tautomers related molecules: no related molecules available.