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MMsINC code: MMs01559638

Type: Neutral
Formula: C₁₆H₁₄F₃N₄+

SMILES:

FC(F)(F)c1cc(ccc1)/C(=N\Nc1[nH+]c2c([nH]1)cccc2)/C

InChI:

InChI=1/C16H13F3N4/c1-10(11-5-4-6-12(9-11)16(17,18)19)22-23-15-20-13-7-2-3-8-14(13)21-15/h2-9H,1H3,(H2,20,21,23)/p+1/b22-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7586 kcal/mol

Physical Properties
Molecular Weight: 319.31 g/mol	logS: -5.36667	SlogP: 4.1484	Reactive groups: 0

Topological Properties
Globularity: 0.0274885	Sterimol/B1: 2.07585	Sterimol/B2: 2.81806	Sterimol/B3: 3.5733
Sterimol/B4: 8.07853	Sterimol/L: 16.2104

Surface and Volume Properties
Accessible surface: 554.389	Positive charged surface: 288.839	Negative charged surface: 265.55	Volume: 281.5
Hydrophobic surface: 351.381	Hydrophilic surface: 203.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs01559639
ENAMINE-ZINC04865094