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MMsINC code: MMs01804771

Type: Neutral
Formula: C₂₀H₁₅FN₅+

SMILES:

Fc1ccc(cc1)-c1c2c([nH+]c(N)c1C#N)n(nc2C)-c1ccccc1

InChI:

InChI=1/C20H14FN5/c1-12-17-18(13-7-9-14(21)10-8-13)16(11-22)19(23)24-20(17)26(25-12)15-5-3-2-4-6-15/h2-10H,1H3,(H2,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2159 kcal/mol

Physical Properties
Molecular Weight: 344.373 g/mol	logS: -6.75782	SlogP: 3.408	Reactive groups: 0

Topological Properties
Globularity: 0.0590697	Sterimol/B1: 2.45716	Sterimol/B2: 3.50277	Sterimol/B3: 3.92847
Sterimol/B4: 8.62681	Sterimol/L: 16.7203

Surface and Volume Properties
Accessible surface: 578.449	Positive charged surface: 326.047	Negative charged surface: 248.289	Volume: 324.5
Hydrophobic surface: 435.185	Hydrophilic surface: 143.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01804772
IBS-ZINC02213457