MMsINC Database Search


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

MMsINC code: MMs01183996

Type: Neutral
Formula: C₁₈H₁₈F₃N₅O

SMILES:

FC(F)(F)CN(C(=O)c1nn(C)c(c1)C)Cc1nc([nH]c1)-c1ccccc1

InChI:

InChI=1/C18H18F3N5O/c1-12-8-15(24-25(12)2)17(27)26(11-18(19,20)21)10-14-9-22-16(23-14)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.807 kcal/mol

Physical Properties
Molecular Weight: 377.37 g/mol	logS: -4.51507	SlogP: 4.36882	Reactive groups: 0

Topological Properties
Globularity: 0.116919	Sterimol/B1: 2.10493	Sterimol/B2: 3.38486	Sterimol/B3: 4.71318
Sterimol/B4: 9.8374	Sterimol/L: 15.4375

Surface and Volume Properties
Accessible surface: 578.208	Positive charged surface: 324.838	Negative charged surface: 253.37	Volume: 332.25
Hydrophobic surface: 401.474	Hydrophilic surface: 176.734

Pharmacophoric Properties
Hydrogen bond donors: 2	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.