MMsINC Database Search


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

MMsINC code: MMs02457492

Type: Neutral
Formula: C₁₀H₈F₃N₃

SMILES:

FC(F)(F)c1cc(N)c(cc1)-c1n[nH]cc1

InChI:

InChI=1/C10H8F3N3/c11-10(12,13)6-1-2-7(8(14)5-6)9-3-4-15-16-9/h1-5H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8742 kcal/mol

Physical Properties
Molecular Weight: 227.189 g/mol	logS: -2.99353	SlogP: 2.9892	Reactive groups: 0

Topological Properties
Globularity: 0.0382978	Sterimol/B1: 2.41611	Sterimol/B2: 2.54816	Sterimol/B3: 2.95482
Sterimol/B4: 5.75178	Sterimol/L: 12.2684

Surface and Volume Properties
Accessible surface: 396.153	Positive charged surface: 180.135	Negative charged surface: 216.018	Volume: 184.625
Hydrophobic surface: 159.737	Hydrophilic surface: 236.416

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.