MMsINC Database Search


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MMsINC code: MMs03583791

Type: Neutral
Formula: C₁₇H₁₂F₇N₂+

SMILES:

Fc1c(C(F)(F)F)c(F)c(F)c(-n2c3c([n+](CC)c2C)cccc3)c1F

InChI:

InChI=1/C17H12F7N2/c1-3-25-8(2)26(10-7-5-4-6-9(10)25)16-14(20)12(18)11(17(22,23)24)13(19)15(16)21/h4-7H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6174 kcal/mol

Physical Properties
Molecular Weight: 377.283 g/mol	logS: -5.94804	SlogP: 5.39942	Reactive groups: 0

Topological Properties
Globularity: 0.104216	Sterimol/B1: 2.64639	Sterimol/B2: 3.08697	Sterimol/B3: 4.76388
Sterimol/B4: 7.91885	Sterimol/L: 13.7707

Surface and Volume Properties
Accessible surface: 530.07	Positive charged surface: 227.032	Negative charged surface: 303.038	Volume: 292.25
Hydrophobic surface: 390.46	Hydrophilic surface: 139.61

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.