MMsINC Database Search


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

MMsINC code: MMs02097265

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O

SMILES:

FC(F)(F)c1nc(Oc2ccc(cc2)C)c2c(n1)cccc2

InChI:

InChI=1/C16H11F3N2O/c1-10-6-8-11(9-7-10)22-14-12-4-2-3-5-13(12)20-15(21-14)16(17,18)19/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0174 kcal/mol

Physical Properties
Molecular Weight: 304.271 g/mol	logS: -5.59068	SlogP: 5.06082	Reactive groups: 0

Topological Properties
Globularity: 0.0652835	Sterimol/B1: 3.44164	Sterimol/B2: 3.66031	Sterimol/B3: 4.4261
Sterimol/B4: 5.80846	Sterimol/L: 15.0979

Surface and Volume Properties
Accessible surface: 513.473	Positive charged surface: 242.199	Negative charged surface: 266.406	Volume: 259.5
Hydrophobic surface: 377.331	Hydrophilic surface: 136.142

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:

Ions/Tautomers related molecules: no related molecules available.