MMsINC Database Search


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

MMsINC code: MMs02119008

Type: Neutral
Formula: C₁₃H₁₄F₃N₃O

SMILES:

FC(F)(F)C(=O)\C=C(/Nc1ncccc1)\C=C/N(C)C

InChI:

InChI=1/C13H14F3N3O/c1-19(2)8-6-10(9-11(20)13(14,15)16)18-12-5-3-4-7-17-12/h3-9H,1-2H3,(H,17,18)/b8-6+,10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.25 kcal/mol

Physical Properties
Molecular Weight: 285.269 g/mol	logS: -2.39063	SlogP: 3.004	Reactive groups: 1

Topological Properties
Globularity: 0.154871	Sterimol/B1: 2.84408	Sterimol/B2: 3.41347	Sterimol/B3: 4.19896
Sterimol/B4: 7.86192	Sterimol/L: 13.0369

Surface and Volume Properties
Accessible surface: 501.553	Positive charged surface: 307.736	Negative charged surface: 193.817	Volume: 250.125
Hydrophobic surface: 331.022	Hydrophilic surface: 170.531

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.