MMsINC Database Search


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

MMsINC code: MMs02135931

Type: Neutral
Formula: C₁₂H₁₀F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(nc1)C=1NC(=O)C=C(N=1)COC

InChI:

InChI=1/C12H10F3N3O2/c1-20-6-8-4-10(19)18-11(17-8)9-3-2-7(5-16-9)12(13,14)15/h2-5H,6H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6406 kcal/mol

Physical Properties
Molecular Weight: 285.225 g/mol	logS: -2.82727	SlogP: 1.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0233659	Sterimol/B1: 2.13505	Sterimol/B2: 2.36036	Sterimol/B3: 3.39654
Sterimol/B4: 7.98409	Sterimol/L: 14.6689

Surface and Volume Properties
Accessible surface: 485.068	Positive charged surface: 276.816	Negative charged surface: 208.252	Volume: 230.75
Hydrophobic surface: 265.14	Hydrophilic surface: 219.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.