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MMsINC code: MMs00180304

Type: Neutral
Formula: C₁₆H₁₆FN₄+

SMILES:

Fc1ccc(cc1)-c1n(C)c([nH+]c1)NCc1cccnc1

InChI:

InChI=1/C16H15FN4/c1-21-15(13-4-6-14(17)7-5-13)11-20-16(21)19-10-12-3-2-8-18-9-12/h2-9,11H,10H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3576 kcal/mol

Physical Properties
Molecular Weight: 283.33 g/mol	logS: -3.45684	SlogP: 3.278	Reactive groups: 0

Topological Properties
Globularity: 0.0575147	Sterimol/B1: 2.25915	Sterimol/B2: 2.58413	Sterimol/B3: 4.57435
Sterimol/B4: 5.64181	Sterimol/L: 17.5072

Surface and Volume Properties
Accessible surface: 540.254	Positive charged surface: 384.74	Negative charged surface: 155.514	Volume: 276.875
Hydrophobic surface: 438.39	Hydrophilic surface: 101.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00180305
ASINEX-ZINC00819100