MMsINC Database Search


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

MMsINC code: MMs00523384

Type: Neutral
Formula: C₁₆H₁₂F₃N₆+

SMILES:

FC(F)(F)c1cc(-n2nnc(-c3[nH+]c4c([nH]3)cccc4)c2N)ccc1

InChI:

InChI=1/C16H11F3N6/c17-16(18,19)9-4-3-5-10(8-9)25-14(20)13(23-24-25)15-21-11-6-1-2-7-12(11)22-15/h1-8H,20H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2016 kcal/mol

Physical Properties
Molecular Weight: 345.308 g/mol	logS: -5.19751	SlogP: 3.1422	Reactive groups: 0

Topological Properties
Globularity: 0.0205692	Sterimol/B1: 2.62623	Sterimol/B2: 3.40356	Sterimol/B3: 3.63224
Sterimol/B4: 4.823	Sterimol/L: 18.1332

Surface and Volume Properties
Accessible surface: 552.021	Positive charged surface: 252.168	Negative charged surface: 299.853	Volume: 288.875
Hydrophobic surface: 308.512	Hydrophilic surface: 243.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs00523385
CHEMBLOCK-ZINC01430269