MMsINC Database Search


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MMsINC code: MMs02146098

Type: Neutral
Formula: C₉H₆F₃N₃

SMILES:

FC(F)(F)c1[nH]nc(c1)-c1cccnc1

InChI:

InChI=1/C9H6F3N3/c10-9(11,12)8-4-7(14-15-8)6-2-1-3-13-5-6/h1-5H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5549 kcal/mol

Physical Properties
Molecular Weight: 213.162 g/mol	logS: -2.16743	SlogP: 2.802	Reactive groups: 0

Topological Properties
Globularity: 0.0142625	Sterimol/B1: 2.63724	Sterimol/B2: 2.6399	Sterimol/B3: 2.88404
Sterimol/B4: 4.26313	Sterimol/L: 12.6566

Surface and Volume Properties
Accessible surface: 371.082	Positive charged surface: 181.108	Negative charged surface: 189.974	Volume: 170.375
Hydrophobic surface: 186.81	Hydrophilic surface: 184.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.