MMsINC Database Search


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MMsINC code: MMs00043443

Type: Neutral
Formula: C₁₁H₈F₃N₃

SMILES:

FC(F)(F)c1nc(nc(c1)-c1ccccc1)N

InChI:

InChI=1/C11H8F3N3/c12-11(13,14)9-6-8(16-10(15)17-9)7-4-2-1-3-5-7/h1-6H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8176 kcal/mol

Physical Properties
Molecular Weight: 239.2 g/mol	logS: -4.21501	SlogP: 3.0561	Reactive groups: 0

Topological Properties
Globularity: 0.0127357	Sterimol/B1: 2.15764	Sterimol/B2: 2.81304	Sterimol/B3: 4.26089
Sterimol/B4: 5.13007	Sterimol/L: 12.6007

Surface and Volume Properties
Accessible surface: 420.767	Positive charged surface: 183.207	Negative charged surface: 232.024	Volume: 196.625
Hydrophobic surface: 209.268	Hydrophilic surface: 211.499

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.