MMsINC Database Search


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

MMsINC code: MMs00472832

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(NC(=O)C(N2C=Nc3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C18H14F3N3O2/c1-11(24-10-22-15-5-3-2-4-14(15)17(24)26)16(25)23-13-8-6-12(7-9-13)18(19,20)21/h2-11H,1H3,(H,23,25)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.364 kcal/mol

Physical Properties
Molecular Weight: 361.323 g/mol	logS: -5.36193	SlogP: 4.1597	Reactive groups: 0

Topological Properties
Globularity: 0.0599235	Sterimol/B1: 2.10367	Sterimol/B2: 3.02389	Sterimol/B3: 4.45256
Sterimol/B4: 7.39206	Sterimol/L: 17.2305

Surface and Volume Properties
Accessible surface: 573.093	Positive charged surface: 269.416	Negative charged surface: 303.677	Volume: 304.75
Hydrophobic surface: 363.154	Hydrophilic surface: 209.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.