MMsINC Database Search


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MMsINC code: MMs02639097

Type: Neutral
Formula: C₁₈H₁₄F₃N₃

SMILES:

FC(F)(F)c1nc2c(nc1N1CCc3c(C1)cccc3)cccc2

InChI:

InChI=1/C18H14F3N3/c19-18(20,21)16-17(23-15-8-4-3-7-14(15)22-16)24-10-9-12-5-1-2-6-13(12)11-24/h1-8H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.529 kcal/mol

Physical Properties
Molecular Weight: 329.325 g/mol	logS: -4.08399	SlogP: 4.78917	Reactive groups: 0

Topological Properties
Globularity: 0.112595	Sterimol/B1: 3.63355	Sterimol/B2: 3.71035	Sterimol/B3: 4.36406
Sterimol/B4: 5.95756	Sterimol/L: 16.1238

Surface and Volume Properties
Accessible surface: 523.919	Positive charged surface: 277.438	Negative charged surface: 246.481	Volume: 288.25
Hydrophobic surface: 402.705	Hydrophilic surface: 121.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.