MMsINC Database Search


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MMsINC code: MMs03037616

Type: Neutral
Formula: C₁₅H₈Cl₂F₆N₂

SMILES:

Clc1ccc(N\C=N\c2cc(C(F)(F)F)c(Cl)cc2)cc1C(F)(F)F

InChI:

InChI=1/C15H8Cl2F6N2/c16-12-3-1-8(5-10(12)14(18,19)20)24-7-25-9-2-4-13(17)11(6-9)15(21,22)23/h1-7H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5469 kcal/mol

Physical Properties
Molecular Weight: 401.137 g/mol	logS: -6.98356	SlogP: 7.4259	Reactive groups: 0

Topological Properties
Globularity: 0.0804198	Sterimol/B1: 3.00081	Sterimol/B2: 3.6438	Sterimol/B3: 4.66274
Sterimol/B4: 4.91413	Sterimol/L: 16.4564

Surface and Volume Properties
Accessible surface: 559.056	Positive charged surface: 169.226	Negative charged surface: 389.83	Volume: 289.375
Hydrophobic surface: 329.789	Hydrophilic surface: 229.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.