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MMsINC code: MMs01753841

Type: Neutral
Formula: C₁₈H₁₅F₂N₃O₂

SMILES:

FC(F)Oc1ccc(cc1)CC(C#N)(CO)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H15F2N3O2/c19-17(20)25-13-7-5-12(6-8-13)9-18(10-21,11-24)16-22-14-3-1-2-4-15(14)23-16/h1-8,17,24H,9,11H2,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9382 kcal/mol

Physical Properties
Molecular Weight: 343.333 g/mol	logS: -3.559	SlogP: 3.58055	Reactive groups: 0

Topological Properties
Globularity: 0.0656543	Sterimol/B1: 3.60416	Sterimol/B2: 3.61867	Sterimol/B3: 4.31834
Sterimol/B4: 4.69359	Sterimol/L: 18.0626

Surface and Volume Properties
Accessible surface: 563.108	Positive charged surface: 297.725	Negative charged surface: 265.383	Volume: 305.875
Hydrophobic surface: 349.684	Hydrophilic surface: 213.424

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01753842
IBS-ZINC00550208