MMsINC Database Search


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MMsINC code: MMs02327860

Type: Neutral
Formula: C₈H₈F₃N₂+

SMILES:

FC(F)(F)C(=[NH2+])Nc1ccccc1

InChI:

InChI=1/C8H7F3N2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h1-5H,(H2,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9565 kcal/mol

Physical Properties
Molecular Weight: 189.16 g/mol	logS: -2.84633	SlogP: 1.2383	Reactive groups: 1

Topological Properties
Globularity: 0.0491737	Sterimol/B1: 2.40101	Sterimol/B2: 2.94174	Sterimol/B3: 3.61141
Sterimol/B4: 3.95153	Sterimol/L: 11.4073

Surface and Volume Properties
Accessible surface: 358.416	Positive charged surface: 165.057	Negative charged surface: 193.359	Volume: 155
Hydrophobic surface: 182.853	Hydrophilic surface: 175.563

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: no related molecules available.