MMsINC Database Search


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MMsINC code: MMs01293217

Type: Neutral
Formula: C₉H₁₀F₄N+

SMILES:

FC(C(F)(F)F)c1[n+](cccc1)CC

InChI:

InChI=1/C9H10F4N/c1-2-14-6-4-3-5-7(14)8(10)9(11,12)13/h3-6,8H,2H2,1H3/q+1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4103 kcal/mol

Physical Properties
Molecular Weight: 208.178 g/mol	logS: -1.85673	SlogP: 3.3487	Reactive groups: 0

Topological Properties
Globularity: 0.224265	Sterimol/B1: 2.18183	Sterimol/B2: 2.42947	Sterimol/B3: 4.07579
Sterimol/B4: 6.77401	Sterimol/L: 9.71871

Surface and Volume Properties
Accessible surface: 359.479	Positive charged surface: 173.732	Negative charged surface: 185.746	Volume: 172.375
Hydrophobic surface: 196.965	Hydrophilic surface: 162.514

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

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: no related molecules available.