MMsINC Database Search


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MMsINC code: MMs01385722

Type: Neutral
Formula: C₁₈H₁₄F₃N₃

SMILES:

FC(F)(F)\C(=N/c1n(nc(c1)C)-c1ccccc1)\c1ccccc1

InChI:

InChI=1/C18H14F3N3/c1-13-12-16(24(23-13)15-10-6-3-7-11-15)22-17(18(19,20)21)14-8-4-2-5-9-14/h2-12H,1H3/b22-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.751 kcal/mol

Physical Properties
Molecular Weight: 329.325 g/mol	logS: -5.46997	SlogP: 5.28372	Reactive groups: 0

Topological Properties
Globularity: 0.157616	Sterimol/B1: 2.39651	Sterimol/B2: 3.45942	Sterimol/B3: 4.43689
Sterimol/B4: 9.81163	Sterimol/L: 14.0928

Surface and Volume Properties
Accessible surface: 550.423	Positive charged surface: 270.203	Negative charged surface: 280.22	Volume: 295.25
Hydrophobic surface: 469.729	Hydrophilic surface: 80.694

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.