MMsINC Database Search


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

ASINEX-ZINC00286488

MMsINC code: MMs00109061

Type: Neutral
Formula: C₈H₆F₂N₂

SMILES:

FC(F)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C8H6F2N2/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0534 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.146 g/mol	logS: -2.13807	SlogP: 2.596	Reactive groups: 0

Topological Properties
Globularity: 0.0174456	Sterimol/B1: 2.097	Sterimol/B2: 2.58418	Sterimol/B3: 3.24531
Sterimol/B4: 4.66711	Sterimol/L: 10.4313

Surface and Volume Properties
Accessible surface: 335.86	Positive charged surface: 162.782	Negative charged surface: 173.077	Volume: 141.375
Hydrophobic surface: 208.599	Hydrophilic surface: 127.261

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00109062
ASINEX-ZINC00286488