MMsINC Database Search


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MMsINC code: MMs00054459

Type: Neutral
Formula: C₈H₁₂F₃N₂+

SMILES:

FC(F)(F)c1n(c[nH+]c1)C(C)(C)C

InChI:

InChI=1/C8H11F3N2/c1-7(2,3)13-5-12-4-6(13)8(9,10)11/h4-5H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9831 kcal/mol

Physical Properties
Molecular Weight: 193.192 g/mol	logS: -2.04982	SlogP: 2.699	Reactive groups: 0

Topological Properties
Globularity: 0.258456	Sterimol/B1: 2.91376	Sterimol/B2: 3.04723	Sterimol/B3: 4.07766
Sterimol/B4: 4.92022	Sterimol/L: 9.70341

Surface and Volume Properties
Accessible surface: 352.051	Positive charged surface: 228.036	Negative charged surface: 124.015	Volume: 170.375
Hydrophobic surface: 155.142	Hydrophilic surface: 196.909

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

MMs00054460
APOLLO-ZINC02569629