MMsINC Database Search


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

MMsINC code: MMs02097463

Type: Neutral
Formula: C₁₄H₁₃F₃N₄O

SMILES:

FC(F)(F)c1nc(nc(N2CCOCC2)c1)-c1ncccc1

InChI:

InChI=1/C14H13F3N4O/c15-14(16,17)11-9-12(21-5-7-22-8-6-21)20-13(19-11)10-3-1-2-4-18-10/h1-4,9H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.068 kcal/mol

Physical Properties
Molecular Weight: 310.279 g/mol	logS: -3.42368	SlogP: 2.7055	Reactive groups: 0

Topological Properties
Globularity: 0.039682	Sterimol/B1: 2.95255	Sterimol/B2: 3.17257	Sterimol/B3: 4.51061
Sterimol/B4: 6.53908	Sterimol/L: 14.0031

Surface and Volume Properties
Accessible surface: 511.529	Positive charged surface: 320.152	Negative charged surface: 191.377	Volume: 261.25
Hydrophobic surface: 345.847	Hydrophilic surface: 165.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.