MMsINC Database Search


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

MMsINC code: MMs00239853

Type: Neutral
Formula: C₁₇H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(Nc2ncc(cc2)C(=O)N2CCCC2)ccc1

InChI:

InChI=1/C17H16F3N3O/c18-17(19,20)13-4-3-5-14(10-13)22-15-7-6-12(11-21-15)16(24)23-8-1-2-9-23/h3-7,10-11H,1-2,8-9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.14 kcal/mol

Physical Properties
Molecular Weight: 335.329 g/mol	logS: -3.70739	SlogP: 4.3915	Reactive groups: 0

Topological Properties
Globularity: 0.0427191	Sterimol/B1: 3.25452	Sterimol/B2: 3.35406	Sterimol/B3: 3.96364
Sterimol/B4: 5.64153	Sterimol/L: 16.3992

Surface and Volume Properties
Accessible surface: 554.93	Positive charged surface: 317.115	Negative charged surface: 237.815	Volume: 292.5
Hydrophobic surface: 388.419	Hydrophilic surface: 166.511

Pharmacophoric Properties
Hydrogen bond donors: 1	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.