MMsINC Database Search


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

MMsINC code: MMs00000054

Type: Neutral
Formula: C₁₂H₉FN₃+

SMILES:

Fc1ccc(cc1)-c1[nH+]c2n(c1)C=CC=N2

InChI:

InChI=1/C12H8FN3/c13-10-4-2-9(3-5-10)11-8-16-7-1-6-14-12(16)15-11/h1-8H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9374 kcal/mol

Physical Properties
Molecular Weight: 214.223 g/mol	logS: -3.72887	SlogP: 2.2949	Reactive groups: 0

Topological Properties
Globularity: 5.01703e-07	Sterimol/B1: 2.09839	Sterimol/B2: 2.10029	Sterimol/B3: 3.31858
Sterimol/B4: 4.11084	Sterimol/L: 14.039

Surface and Volume Properties
Accessible surface: 406.666	Positive charged surface: 260.935	Negative charged surface: 145.731	Volume: 200.375
Hydrophobic surface: 287.723	Hydrophilic surface: 118.943

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00000055
ACDBLOCKS-ZINC00071135