MMsINC Database Search


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

MMsINC code: MMs00119389

Type: Neutral
Formula: C₁₅H₉F₃N₂O₃

SMILES:

FC(F)(F)c1cc(ccc1)-c1oc(cc1)\C=C\1/NC(=O)NC/1=O

InChI:

InChI=1/C15H9F3N2O3/c16-15(17,18)9-3-1-2-8(6-9)12-5-4-10(23-12)7-11-13(21)20-14(22)19-11/h1-7H,(H2,19,20,21,22)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9432 kcal/mol

Physical Properties
Molecular Weight: 322.242 g/mol	logS: -5.68305	SlogP: 3.4572	Reactive groups: 0

Topological Properties
Globularity: 0.00722169	Sterimol/B1: 2.15903	Sterimol/B2: 2.81245	Sterimol/B3: 4.28246
Sterimol/B4: 6.15105	Sterimol/L: 14.3854

Surface and Volume Properties
Accessible surface: 506.416	Positive charged surface: 206.667	Negative charged surface: 299.748	Volume: 255.625
Hydrophobic surface: 251.076	Hydrophilic surface: 255.34

Pharmacophoric Properties
Hydrogen bond donors: 2	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.