MMsINC Database Search


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

MMsINC code: MMs00047683

Type: Neutral
Formula: C₁₄H₁₅F₃N₂

SMILES:

FC(F)(F)c1nn(cc1-c1ccccc1)C(C)(C)C

InChI:

InChI=1/C14H15F3N2/c1-13(2,3)19-9-11(10-7-5-4-6-8-10)12(18-19)14(15,16)17/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1055 kcal/mol

Physical Properties
Molecular Weight: 268.282 g/mol	logS: -4.33241	SlogP: 4.9469	Reactive groups: 0

Topological Properties
Globularity: 0.102525	Sterimol/B1: 2.37432	Sterimol/B2: 3.02186	Sterimol/B3: 4.85495
Sterimol/B4: 6.14729	Sterimol/L: 13.6028

Surface and Volume Properties
Accessible surface: 474.841	Positive charged surface: 244.879	Negative charged surface: 229.962	Volume: 247.5
Hydrophobic surface: 317.188	Hydrophilic surface: 157.653

Pharmacophoric Properties
Hydrogen bond donors: 0	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.