MMsINC Database Search


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

MMsINC code: MMs03546778

Type: Neutral
Formula: C₁₇H₁₄F₃N₃

SMILES:

FC(F)(F)c1ccc(cc1)CCNc1ncnc2c1cccc2

InChI:

InChI=1/C17H14F3N3/c18-17(19,20)13-7-5-12(6-8-13)9-10-21-16-14-3-1-2-4-15(14)22-11-23-16/h1-8,11H,9-10H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3607 kcal/mol

Physical Properties
Molecular Weight: 317.314 g/mol	logS: -5.12806	SlogP: 4.61467	Reactive groups: 0

Topological Properties
Globularity: 0.0428022	Sterimol/B1: 2.52604	Sterimol/B2: 3.61723	Sterimol/B3: 3.61855
Sterimol/B4: 6.82483	Sterimol/L: 17.7454

Surface and Volume Properties
Accessible surface: 551.472	Positive charged surface: 281.084	Negative charged surface: 264.852	Volume: 284.375
Hydrophobic surface: 365.919	Hydrophilic surface: 185.553

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.