MMsINC Database Search


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MMsINC code: MMs03216939

Type: Neutral
Formula: C₁₇H₁₆F₃N₂+

SMILES:

FC(F)(F)c1cc2n(Cc3ccccc3)c([n+](c2cc1)C)C

InChI:

InChI=1/C17H16F3N2/c1-12-21(2)15-9-8-14(17(18,19)20)10-16(15)22(12)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7015 kcal/mol

Physical Properties
Molecular Weight: 305.323 g/mol	logS: -4.38495	SlogP: 4.77842	Reactive groups: 0

Topological Properties
Globularity: 0.139139	Sterimol/B1: 2.74583	Sterimol/B2: 3.03887	Sterimol/B3: 4.07195
Sterimol/B4: 7.96939	Sterimol/L: 12.9035

Surface and Volume Properties
Accessible surface: 511.126	Positive charged surface: 270.442	Negative charged surface: 240.684	Volume: 279.375
Hydrophobic surface: 359.736	Hydrophilic surface: 151.39

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: no related molecules available.