MMsINC Database Search


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MMsINC code: MMs00634952

Type: Neutral
Formula: C₂₀H₁₆FN₂+

SMILES:

Fc1ccccc1Cn1c2c([nH+]c1-c1ccccc1)cccc2

InChI:

InChI=1/C20H15FN2/c21-17-11-5-4-10-16(17)14-23-19-13-7-6-12-18(19)22-20(23)15-8-2-1-3-9-15/h1-13H,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5318 kcal/mol

Physical Properties
Molecular Weight: 303.36 g/mol	logS: -6.42274	SlogP: 4.5762	Reactive groups: 0

Topological Properties
Globularity: 0.174894	Sterimol/B1: 2.32596	Sterimol/B2: 3.51208	Sterimol/B3: 3.7719
Sterimol/B4: 8.24993	Sterimol/L: 13.6265

Surface and Volume Properties
Accessible surface: 524.346	Positive charged surface: 316.584	Negative charged surface: 207.762	Volume: 302
Hydrophobic surface: 479.954	Hydrophilic surface: 44.392

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

MMs00634953
CHEMBRIDGE-ZINC00617504