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MMsINC code: MMs01912243

Type: Neutral
Formula: C₁₆H₂₁FN₅+

SMILES:

Fc1cc2c3ncnc(NCC[NH+](CC)CC)c3[nH]c2cc1

InChI:

InChI=1/C16H20FN5/c1-3-22(4-2)8-7-18-16-15-14(19-10-20-16)12-9-11(17)5-6-13(12)21-15/h5-6,9-10,21H,3-4,7-8H2,1-2H3,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8959 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -3.32374	SlogP: 1.5868	Reactive groups: 0

Topological Properties
Globularity: 0.0425901	Sterimol/B1: 2.02588	Sterimol/B2: 4.65001	Sterimol/B3: 5.13826
Sterimol/B4: 5.44364	Sterimol/L: 17.9831

Surface and Volume Properties
Accessible surface: 563.885	Positive charged surface: 388.383	Negative charged surface: 170.266	Volume: 297.25
Hydrophobic surface: 397.798	Hydrophilic surface: 166.087

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

MMs01912244
IBS-ZINC05024364