MMsINC Database Search


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

MMsINC code: MMs00596209

Type: Neutral
Formula: C₁₄H₁₄F₃N₃

SMILES:

FC(F)(F)c1nc(nc(c1)C)NCCc1ccccc1

InChI:

InChI=1/C14H14F3N3/c1-10-9-12(14(15,16)17)20-13(19-10)18-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5706 kcal/mol

Physical Properties
Molecular Weight: 281.281 g/mol	logS: -4.03817	SlogP: 3.76989	Reactive groups: 0

Topological Properties
Globularity: 0.0627781	Sterimol/B1: 1.969	Sterimol/B2: 3.61597	Sterimol/B3: 3.61885
Sterimol/B4: 7.11765	Sterimol/L: 15.7795

Surface and Volume Properties
Accessible surface: 519.258	Positive charged surface: 275.785	Negative charged surface: 243.473	Volume: 252.125
Hydrophobic surface: 362.405	Hydrophilic surface: 156.853

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.