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MMsINC code: MMs01535547

Type: Neutral
Formula: C₁₆H₁₅FN₃+

SMILES:

Fc1ccc(cc1)-c1nn(cc1C[NH3+])-c1ccccc1

InChI:

InChI=1/C16H14FN3/c17-14-8-6-12(7-9-14)16-13(10-18)11-20(19-16)15-4-2-1-3-5-15/h1-9,11H,10,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.003 kcal/mol

Physical Properties
Molecular Weight: 268.315 g/mol	logS: -3.86948	SlogP: 2.6867	Reactive groups: 0

Topological Properties
Globularity: 0.065833	Sterimol/B1: 3.21635	Sterimol/B2: 3.48792	Sterimol/B3: 3.53077
Sterimol/B4: 5.94528	Sterimol/L: 15.1151

Surface and Volume Properties
Accessible surface: 507.76	Positive charged surface: 296.586	Negative charged surface: 211.174	Volume: 265
Hydrophobic surface: 410.373	Hydrophilic surface: 97.387

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

MMs01535548
ENAMINE-ZINC04218572