MMsINC Database Search


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

MMsINC code: MMs00043453

Type: Neutral
Formula: C₁₀H₇F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)CC#N)ccc1

InChI:

InChI=1/C10H7F3N2O/c11-10(12,13)7-2-1-3-8(6-7)15-9(16)4-5-14/h1-3,6H,4H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1773 kcal/mol

Physical Properties
Molecular Weight: 228.173 g/mol	logS: -2.90281	SlogP: 2.86908	Reactive groups: 0

Topological Properties
Globularity: 0.0407311	Sterimol/B1: 2.53679	Sterimol/B2: 2.58888	Sterimol/B3: 3.14126
Sterimol/B4: 6.05433	Sterimol/L: 12.3079

Surface and Volume Properties
Accessible surface: 404.417	Positive charged surface: 176.847	Negative charged surface: 227.571	Volume: 185.375
Hydrophobic surface: 178.911	Hydrophilic surface: 225.506

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.