MMsINC Database Search


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

MMsINC code: MMs02690047

Type: Neutral
Formula: C₁₂H₉F₃N₂O

SMILES:

FC(F)(F)c1cc(Oc2ccncc2N)ccc1

InChI:

InChI=1/C12H9F3N2O/c13-12(14,15)8-2-1-3-9(6-8)18-11-4-5-17-7-10(11)16/h1-7H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8053 kcal/mol

Physical Properties
Molecular Weight: 254.211 g/mol	logS: -2.68688	SlogP: 3.7864	Reactive groups: 0

Topological Properties
Globularity: 0.128885	Sterimol/B1: 2.11368	Sterimol/B2: 2.66551	Sterimol/B3: 5.10526
Sterimol/B4: 5.19902	Sterimol/L: 13.1304

Surface and Volume Properties
Accessible surface: 434.21	Positive charged surface: 240.208	Negative charged surface: 194.002	Volume: 209.5
Hydrophobic surface: 255.575	Hydrophilic surface: 178.635

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.