MMsINC Database Search


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MMsINC code: MMs00113405

Type: Neutral
Formula: C₁₈H₁₄F₃N₃

SMILES:

FC(F)(F)c1nc(nc(NCc2ccccc2)c1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.65 kcal/mol

Physical Properties
Molecular Weight: 329.325 g/mol	logS: -6.05849	SlogP: 5.3524	Reactive groups: 0

Topological Properties
Globularity: 0.0461443	Sterimol/B1: 3.6172	Sterimol/B2: 3.61792	Sterimol/B3: 3.96207
Sterimol/B4: 7.51855	Sterimol/L: 16.716

Surface and Volume Properties
Accessible surface: 572.908	Positive charged surface: 272.265	Negative charged surface: 295.519	Volume: 296.625
Hydrophobic surface: 416.791	Hydrophilic surface: 156.117

Pharmacophoric Properties
Hydrogen bond donors: 1	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.