MMsINC Database Search


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MMsINC code: MMs02119356

Type: Neutral
Formula: C₁₁H₈F₃N₃

SMILES:

FC(F)(F)c1nccc(Nc2ncccc2)c1

InChI:

InChI=1/C11H8F3N3/c12-11(13,14)9-7-8(4-6-15-9)17-10-3-1-2-5-16-10/h1-7H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4564 kcal/mol

Physical Properties
Molecular Weight: 239.2 g/mol	logS: -2.00965	SlogP: 3.5505	Reactive groups: 0

Topological Properties
Globularity: 0.0477099	Sterimol/B1: 2.92875	Sterimol/B2: 3.00556	Sterimol/B3: 4.40589
Sterimol/B4: 4.46282	Sterimol/L: 12.1994

Surface and Volume Properties
Accessible surface: 414.532	Positive charged surface: 219.413	Negative charged surface: 195.119	Volume: 198.125
Hydrophobic surface: 270.025	Hydrophilic surface: 144.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.