MMsINC Database Search


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MMsINC code: MMs00998996

Type: Neutral
Formula: C₁₇H₁₆F₂N₃+

SMILES:

Fc1cc(F)ccc1CNc1[nH+]cc(n1C)-c1ccccc1

InChI:

InChI=1/C17H15F2N3/c1-22-16(12-5-3-2-4-6-12)11-21-17(22)20-10-13-7-8-14(18)9-15(13)19/h2-9,11H,10H2,1H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5735 kcal/mol

Physical Properties
Molecular Weight: 300.332 g/mol	logS: -5.00996	SlogP: 4.0221	Reactive groups: 0

Topological Properties
Globularity: 0.0605974	Sterimol/B1: 2.5329	Sterimol/B2: 2.59875	Sterimol/B3: 4.71499
Sterimol/B4: 5.35093	Sterimol/L: 17.6353

Surface and Volume Properties
Accessible surface: 547.753	Positive charged surface: 347.689	Negative charged surface: 200.064	Volume: 284.75
Hydrophobic surface: 463.833	Hydrophilic surface: 83.92

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

MMs00998997
CHEMDIV-ZINC06609400