MMsINC Database Search


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

MMsINC code: MMs02609432

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)c1cc2c(nc1C)ccnc2

InChI:

InChI=1/C18H14F3N3O/c1-11-15(8-13-10-22-6-5-16(13)24-11)17(25)23-9-12-3-2-4-14(7-12)18(19,20)21/h2-8,10H,9H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1522 kcal/mol

Physical Properties
Molecular Weight: 345.324 g/mol	logS: -3.99925	SlogP: 4.46492	Reactive groups: 0

Topological Properties
Globularity: 0.082985	Sterimol/B1: 1.97722	Sterimol/B2: 3.65347	Sterimol/B3: 4.71518
Sterimol/B4: 8.064	Sterimol/L: 15.7972

Surface and Volume Properties
Accessible surface: 566.422	Positive charged surface: 308.642	Negative charged surface: 252.218	Volume: 298
Hydrophobic surface: 395.864	Hydrophilic surface: 170.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.