MMsINC Database Search


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MMsINC code: MMs02008465

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O

SMILES:

FC(F)(F)c1cc(N2CC(CC2=O)c2[nH]c3c(n2)cccc3)ccc1

InChI:

InChI=1/C18H14F3N3O/c19-18(20,21)12-4-3-5-13(9-12)24-10-11(8-16(24)25)17-22-14-6-1-2-7-15(14)23-17/h1-7,9,11H,8,10H2,(H,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7667 kcal/mol

Physical Properties
Molecular Weight: 345.324 g/mol	logS: -4.52374	SlogP: 4.4137	Reactive groups: 0

Topological Properties
Globularity: 0.0521704	Sterimol/B1: 2.62694	Sterimol/B2: 4.27891	Sterimol/B3: 4.73158
Sterimol/B4: 4.98804	Sterimol/L: 17.8443

Surface and Volume Properties
Accessible surface: 559.185	Positive charged surface: 264.23	Negative charged surface: 294.955	Volume: 295.25
Hydrophobic surface: 380.34	Hydrophilic surface: 178.845

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.