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PUBCHEM-ZINC04203554

MMsINC code: MMs03099706

Type: Neutral
Formula: C₈H₈F₂N₂

SMILES:

Fc1ccc(F)cc1CC(N)=N

InChI:

InChI=1/C8H8F2N2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H3,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8434 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.162 g/mol	logS: -2.48919	SlogP: 1.44324	Reactive groups: 1

Topological Properties
Globularity: 0.119572	Sterimol/B1: 3.19867	Sterimol/B2: 3.27134	Sterimol/B3: 3.71636
Sterimol/B4: 3.86099	Sterimol/L: 10.8211

Surface and Volume Properties
Accessible surface: 336.764	Positive charged surface: 184.978	Negative charged surface: 151.786	Volume: 149.875
Hydrophobic surface: 226.308	Hydrophilic surface: 110.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules

MMs03099707
PUBCHEM-ZINC04203554