MMsINC Database Search


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

MMsINC code: MMs03653690

Type: Neutral
Formula: C₁₃H₈F₃N₃O₂

SMILES:

FC(F)(F)C(=O)C1=CNc2c(c3ncn(c3cc2)C)C1=O

InChI:

InChI=1/C13H8F3N3O2/c1-19-5-18-10-8(19)3-2-7-9(10)11(20)6(4-17-7)12(21)13(14,15)16/h2-5H,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3174 kcal/mol

Physical Properties
Molecular Weight: 295.22 g/mol	logS: -3.6453	SlogP: 2.9759	Reactive groups: 1

Topological Properties
Globularity: 0.0140471	Sterimol/B1: 2.63091	Sterimol/B2: 2.64541	Sterimol/B3: 3.87071
Sterimol/B4: 5.42555	Sterimol/L: 13.6979

Surface and Volume Properties
Accessible surface: 448.186	Positive charged surface: 246.635	Negative charged surface: 201.55	Volume: 230.625
Hydrophobic surface: 253.476	Hydrophilic surface: 194.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.