MMsINC Database Search


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MMsINC code: MMs02690150

Type: Neutral
Formula: C₁₂H₁₀F₃N₃

SMILES:

FC(F)(F)c1cc(Nc2ncc(N)cc2)ccc1

InChI:

InChI=1/C12H10F3N3/c13-12(14,15)8-2-1-3-10(6-8)18-11-5-4-9(16)7-17-11/h1-7H,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5473 kcal/mol

Physical Properties
Molecular Weight: 253.227 g/mol	logS: -2.83575	SlogP: 3.7377	Reactive groups: 0

Topological Properties
Globularity: 0.042163	Sterimol/B1: 2.17014	Sterimol/B2: 2.51046	Sterimol/B3: 4.28093
Sterimol/B4: 5.80524	Sterimol/L: 14.2845

Surface and Volume Properties
Accessible surface: 441.157	Positive charged surface: 228.48	Negative charged surface: 212.677	Volume: 214.125
Hydrophobic surface: 248.094	Hydrophilic surface: 193.063

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