MMsINC Database Search


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MMsINC code: MMs00592451

Type: Neutral
Formula: C₁₅H₁₁F₃N₄

SMILES:

FC(F)(F)c1nc(NCc2cccnc2)c2c(n1)cccc2

InChI:

InChI=1/C15H11F3N4/c16-15(17,18)14-21-12-6-2-1-5-11(12)13(22-14)20-9-10-4-3-7-19-8-10/h1-8H,9H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2983 kcal/mol

Physical Properties
Molecular Weight: 304.275 g/mol	logS: -3.64027	SlogP: 4.2336	Reactive groups: 0

Topological Properties
Globularity: 0.0618061	Sterimol/B1: 2.532	Sterimol/B2: 3.50616	Sterimol/B3: 3.73127
Sterimol/B4: 8.62557	Sterimol/L: 14.5481

Surface and Volume Properties
Accessible surface: 514.669	Positive charged surface: 268.598	Negative charged surface: 240.535	Volume: 257
Hydrophobic surface: 343.146	Hydrophilic surface: 171.523

Pharmacophoric Properties
Hydrogen bond donors: 1	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.