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MMsINC code: MMs01701357

Type: Neutral
Formula: C₁₉H₂₂FN₆+

SMILES:

Fc1ccc(cc1)C[NH+](CC=1N=C(NC(N=1)=N)Nc1ccccc1C)C

InChI:

InChI=1/C19H21FN6/c1-13-5-3-4-6-16(13)22-19-24-17(23-18(21)25-19)12-26(2)11-14-7-9-15(20)10-8-14/h3-10H,11-12H2,1-2H3,(H3,21,22,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.06064 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -4.89476	SlogP: 1.81979	Reactive groups: 0

Topological Properties
Globularity: 0.0578645	Sterimol/B1: 2.24702	Sterimol/B2: 3.44822	Sterimol/B3: 4.11314
Sterimol/B4: 6.42539	Sterimol/L: 19.0961

Surface and Volume Properties
Accessible surface: 641.534	Positive charged surface: 409.589	Negative charged surface: 231.945	Volume: 348.875
Hydrophobic surface: 486.87	Hydrophilic surface: 154.664

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01701358
ENAMINE-ZINC06831643