MMsINC Database Search


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MMsINC code: MMs02699919

Type: Neutral
Formula: C₈H₈F₃N₃O

SMILES:

FC(F)(F)CNC(=O)Nc1ncccc1

InChI:

InChI=1/C8H8F3N3O/c9-8(10,11)5-13-7(15)14-6-3-1-2-4-12-6/h1-4H,5H2,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7524 kcal/mol

Physical Properties
Molecular Weight: 219.166 g/mol	logS: -1.5643	SlogP: 2.1853	Reactive groups: 0

Topological Properties
Globularity: 0.0172265	Sterimol/B1: 2.63622	Sterimol/B2: 2.63791	Sterimol/B3: 3.00833
Sterimol/B4: 4.77835	Sterimol/L: 13.6467

Surface and Volume Properties
Accessible surface: 396.474	Positive charged surface: 208.716	Negative charged surface: 187.758	Volume: 172.75
Hydrophobic surface: 208.145	Hydrophilic surface: 188.329

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.