MMsINC Database Search


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

MMsINC code: MMs02853341

Type: Neutral
Formula: C₉H₆F₃N₃O

SMILES:

FC(F)(F)c1[nH]c2cc(ccc2n1)C(=O)N

InChI:

InChI=1/C9H6F3N3O/c10-9(11,12)8-14-5-2-1-4(7(13)16)3-6(5)15-8/h1-3H,(H2,13,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7926 kcal/mol

Physical Properties
Molecular Weight: 229.161 g/mol	logS: -2.94507	SlogP: 1.9921	Reactive groups: 0

Topological Properties
Globularity: 0.0130294	Sterimol/B1: 2.43087	Sterimol/B2: 2.76801	Sterimol/B3: 3.13762
Sterimol/B4: 4.96141	Sterimol/L: 12.6956

Surface and Volume Properties
Accessible surface: 380.815	Positive charged surface: 158.615	Negative charged surface: 222.2	Volume: 172.375
Hydrophobic surface: 123.07	Hydrophilic surface: 257.745

Pharmacophoric Properties
Hydrogen bond donors: 3	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.