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MMsINC code: MMs01962011

Type: Neutral
Formula: C₂₀H₁₅FN₃+

SMILES:

Fc1ccc(cc1)C1n2c([nH+]c3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C20H14FN3/c21-14-11-9-13(10-12-14)19-22-16-6-2-1-5-15(16)20-23-17-7-3-4-8-18(17)24(19)20/h1-12,19,22H/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3765 kcal/mol

Physical Properties
Molecular Weight: 316.359 g/mol	logS: -6.24877	SlogP: 4.3294	Reactive groups: 0

Topological Properties
Globularity: 0.148743	Sterimol/B1: 3.98823	Sterimol/B2: 4.04877	Sterimol/B3: 5.76909
Sterimol/B4: 5.84178	Sterimol/L: 12.8597

Surface and Volume Properties
Accessible surface: 534.914	Positive charged surface: 303.971	Negative charged surface: 230.943	Volume: 301.625
Hydrophobic surface: 479.78	Hydrophilic surface: 55.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01962012
IBS-ZINC06661582