MMsINC Database Search


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MMsINC code: MMs00138640

Type: Neutral
Formula: C₁₅H₈F₃N₃

SMILES:

FC(F)(F)c1c2[nH]c3nc4c(nc3c2ccc1)cccc4

InChI:

InChI=1/C15H8F3N3/c16-15(17,18)9-5-3-4-8-12(9)21-14-13(8)19-10-6-1-2-7-11(10)20-14/h1-7H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3129 kcal/mol

Physical Properties
Molecular Weight: 287.244 g/mol	logS: -5.55563	SlogP: 4.5946	Reactive groups: 0

Topological Properties
Globularity: 0.00729916	Sterimol/B1: 2.63613	Sterimol/B2: 2.64099	Sterimol/B3: 3.80195
Sterimol/B4: 4.70682	Sterimol/L: 14.3716

Surface and Volume Properties
Accessible surface: 461.127	Positive charged surface: 201.713	Negative charged surface: 254.4	Volume: 237
Hydrophobic surface: 302.249	Hydrophilic surface: 158.878

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.