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MMsINC code: MMs00192154

Type: Neutral
Formula: C₂₄H₁₇FN₃+

SMILES:

Fc1ccc(cc1)-c1[nH+]c(c([nH]1)-c1ccccc1)-c1cc2c(nc1)cccc2

InChI:

InChI=1/C24H16FN3/c25-20-12-10-17(11-13-20)24-27-22(16-6-2-1-3-7-16)23(28-24)19-14-18-8-4-5-9-21(18)26-15-19/h1-15H,(H,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5169 kcal/mol

Physical Properties
Molecular Weight: 366.419 g/mol	logS: -8.32425	SlogP: 5.5171	Reactive groups: 0

Topological Properties
Globularity: 0.0529379	Sterimol/B1: 2.47354	Sterimol/B2: 2.89911	Sterimol/B3: 3.92494
Sterimol/B4: 10.5572	Sterimol/L: 17.2593

Surface and Volume Properties
Accessible surface: 634.411	Positive charged surface: 357.333	Negative charged surface: 272.219	Volume: 356.375
Hydrophobic surface: 569.396	Hydrophilic surface: 65.015

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00192155
ASINEX-ZINC00850341