MMsINC Database Search


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MMsINC code: MMs02172646

Type: Neutral
Formula: C₁₆H₁₄F₃N₃O₃

SMILES:

FC(F)(F)c1cc(NN=Nc2ccccc2C(OC)=O)cc(OC)c1

InChI:

InChI=1/C16H14F3N3O3/c1-24-12-8-10(16(17,18)19)7-11(9-12)20-22-21-14-6-4-3-5-13(14)15(23)25-2/h3-9H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0261 kcal/mol

Physical Properties
Molecular Weight: 353.3 g/mol	logS: -4.46363	SlogP: 4.9229	Reactive groups: 0

Topological Properties
Globularity: 0.00882502	Sterimol/B1: 2.48194	Sterimol/B2: 2.62876	Sterimol/B3: 2.64739
Sterimol/B4: 8.04654	Sterimol/L: 16.6562

Surface and Volume Properties
Accessible surface: 589.553	Positive charged surface: 325.32	Negative charged surface: 264.233	Volume: 298.375
Hydrophobic surface: 417.71	Hydrophilic surface: 171.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.