MMsINC Database Search


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MMsINC code: MMs00180306

Type: Neutral
Formula: C₁₇H₁₆F₂N₃+

SMILES:

Fc1ccc(cc1)-c1n(C)c([nH+]c1)NCc1ccc(F)cc1

InChI:

InChI=1/C17H15F2N3/c1-22-16(13-4-8-15(19)9-5-13)11-21-17(22)20-10-12-2-6-14(18)7-3-12/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)=21.4108 kcal/mol

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

Topological Properties
Globularity: 0.0612535	Sterimol/B1: 2.36666	Sterimol/B2: 2.90832	Sterimol/B3: 4.46652
Sterimol/B4: 5.51352	Sterimol/L: 17.8682

Surface and Volume Properties
Accessible surface: 549.088	Positive charged surface: 345.3	Negative charged surface: 203.788	Volume: 284.25
Hydrophobic surface: 466	Hydrophilic surface: 83.088

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

MMs00180307
ASINEX-ZINC00819101