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PUBCHEM-ZINC01439069

MMsINC code: MMs02805773

Type: Neutral
Formula: C₈H₈F₂N₂

SMILES:

Fc1cccc(F)c1CC(N)=N

InChI:

InChI=1/C8H8F2N2/c9-6-2-1-3-7(10)5(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)=18.8484 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: 0.121755	Sterimol/B1: 3.10491	Sterimol/B2: 3.27563	Sterimol/B3: 3.86419
Sterimol/B4: 3.86479	Sterimol/L: 10.8241

Surface and Volume Properties
Accessible surface: 334.225	Positive charged surface: 182.063	Negative charged surface: 152.162	Volume: 149
Hydrophobic surface: 227.257	Hydrophilic surface: 106.968

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

MMs02805774
PUBCHEM-ZINC01439069