MMsINC Database Search


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MMsINC code: MMs02545271

Type: Neutral
Formula: C₁₃H₁₄F₃N₃

SMILES:

FC(F)(F)c1cc(ccc1)Cn1nc(C)c(N)c1C

InChI:

InChI=1/C13H14F3N3/c1-8-12(17)9(2)19(18-8)7-10-4-3-5-11(6-10)13(14,15)16/h3-6H,7,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8879 kcal/mol

Physical Properties
Molecular Weight: 269.27 g/mol	logS: -2.88704	SlogP: 3.72714	Reactive groups: 0

Topological Properties
Globularity: 0.142227	Sterimol/B1: 2.40281	Sterimol/B2: 3.12466	Sterimol/B3: 4.73385
Sterimol/B4: 6.02496	Sterimol/L: 12.8436

Surface and Volume Properties
Accessible surface: 467.417	Positive charged surface: 243.434	Negative charged surface: 223.982	Volume: 240.75
Hydrophobic surface: 290.217	Hydrophilic surface: 177.2

Pharmacophoric Properties
Hydrogen bond donors: 1	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.