MMsINC Database Search


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MMsINC code: MMs00023505

Type: Neutral
Formula: C₈H₈F₄N+

SMILES:

Fc1cc(ccc1C[NH3+])C(F)(F)F

InChI:

InChI=1/C8H7F4N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H,4,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9334 kcal/mol

Physical Properties
Molecular Weight: 194.151 g/mol	logS: -2.37694	SlogP: 2.1643	Reactive groups: 0

Topological Properties
Globularity: 0.0542679	Sterimol/B1: 2.68581	Sterimol/B2: 2.70256	Sterimol/B3: 2.95959
Sterimol/B4: 4.8826	Sterimol/L: 10.9844

Surface and Volume Properties
Accessible surface: 349.239	Positive charged surface: 175.334	Negative charged surface: 173.905	Volume: 152.375
Hydrophobic surface: 172.561	Hydrophilic surface: 176.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs00023506
ALFAAESAR-ZINC02545257