MMsINC Database Search


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

MMsINC code: MMs00318747

Type: Ionized
Formula: C₁₇H₁₅F₃N₃O₂-

SMILES:

FC(F)(F)c1cc(N2CCN(CC2)c2ncccc2C(=O)[O-])ccc1

InChI:

InChI=1/C17H16F3N3O2/c18-17(19,20)12-3-1-4-13(11-12)22-7-9-23(10-8-22)15-14(16(24)25)5-2-6-21-15/h1-6,11H,7-10H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.025 kcal/mol

Physical Properties
Molecular Weight: 350.32 g/mol	logS: -3.5224	SlogP: 2.102	Reactive groups: 0

Topological Properties
Globularity: 0.0419469	Sterimol/B1: 2.86033	Sterimol/B2: 3.16151	Sterimol/B3: 3.75752
Sterimol/B4: 6.41748	Sterimol/L: 15.8975

Surface and Volume Properties
Accessible surface: 548.562	Positive charged surface: 290.569	Negative charged surface: 257.994	Volume: 300.75
Hydrophobic surface: 347.08	Hydrophilic surface: 201.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00318746
ASINEX-ZINC04217814