MMsINC Database Search


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MMsINC code: MMs00054116

Type: Neutral
Formula: C₁₀H₈F₃N₂+

SMILES:

FC(F)(F)c1cc2c([nH+]ccc2N)cc1

InChI:

InChI=1/C10H7F3N2/c11-10(12,13)6-1-2-9-7(5-6)8(14)3-4-15-9/h1-5H,(H2,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4795 kcal/mol

Physical Properties
Molecular Weight: 213.182 g/mol	logS: -2.72646	SlogP: 2.5664	Reactive groups: 0

Topological Properties
Globularity: 0.0169996	Sterimol/B1: 2.1204	Sterimol/B2: 2.7733	Sterimol/B3: 3.13613
Sterimol/B4: 5.76647	Sterimol/L: 11.1416

Surface and Volume Properties
Accessible surface: 373.799	Positive charged surface: 188.164	Negative charged surface: 180.1	Volume: 174.75
Hydrophobic surface: 166.107	Hydrophilic surface: 207.692

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

MMs00054117
APOLLO-ZINC02565168