MMsINC Database Search


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MMsINC code: MMs00054304

Type: Neutral
Formula: C₈H₇F₂N₂+

SMILES:

Fc1c2[nH+]c([nH]c2ccc1F)C

InChI:

InChI=1/C8H6F2N2/c1-4-11-6-3-2-5(9)7(10)8(6)12-4/h2-3H,1H3,(H,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6303 kcal/mol

Physical Properties
Molecular Weight: 169.154 g/mol	logS: -2.36244	SlogP: 1.56862	Reactive groups: 0

Topological Properties
Globularity: 0.0147138	Sterimol/B1: 2.09806	Sterimol/B2: 2.52805	Sterimol/B3: 4.08834
Sterimol/B4: 4.19721	Sterimol/L: 10.6308

Surface and Volume Properties
Accessible surface: 334.731	Positive charged surface: 198.378	Negative charged surface: 136.353	Volume: 143.375
Hydrophobic surface: 243.722	Hydrophilic surface: 91.009

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

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Ions/Tautomers related molecules

MMs00054305
APOLLO-ZINC02567193