MMsINC Database Search


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MMsINC code: MMs00797136

Type: Neutral
Formula: C₉H₁₀F₃N₂+

SMILES:

FC(F)(F)c1ccc([nH+]c1)NCC=C

InChI:

InChI=1/C9H9F3N2/c1-2-5-13-8-4-3-7(6-14-8)9(10,11)12/h2-4,6H,1,5H2,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9644 kcal/mol

Physical Properties
Molecular Weight: 203.187 g/mol	logS: -1.76285	SlogP: 2.4289	Reactive groups: 0

Topological Properties
Globularity: 0.0370989	Sterimol/B1: 2.459	Sterimol/B2: 3.37954	Sterimol/B3: 3.58288
Sterimol/B4: 3.70112	Sterimol/L: 13.4715

Surface and Volume Properties
Accessible surface: 395.5	Positive charged surface: 210.931	Negative charged surface: 184.57	Volume: 176.5
Hydrophobic surface: 172.406	Hydrophilic surface: 223.094

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

MMs00797137
CHEMBRIDGE-ZINC04839358