MMsINC Database Search


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

MMsINC code: MMs00614839

Type: Neutral
Formula: C₁₆H₁₁F₃N₂O₃

SMILES:

FC(F)(F)c1cc(NC(=O)\C=C\c2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C16H11F3N2O3/c17-16(18,19)12-2-1-3-13(10-12)20-15(22)9-6-11-4-7-14(8-5-11)21(23)24/h1-10H,(H,20,22)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6686 kcal/mol

Physical Properties
Molecular Weight: 336.269 g/mol	logS: -5.70747	SlogP: 4.577	Reactive groups: 0

Topological Properties
Globularity: 0.0149133	Sterimol/B1: 2.16687	Sterimol/B2: 2.70338	Sterimol/B3: 3.84012
Sterimol/B4: 6.07784	Sterimol/L: 18.0651

Surface and Volume Properties
Accessible surface: 541.635	Positive charged surface: 195.745	Negative charged surface: 345.891	Volume: 277.5
Hydrophobic surface: 314.329	Hydrophilic surface: 227.306

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.