MMsINC Database Search


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MMsINC code: MMs02808058

Type: Neutral
Formula: C₁₈H₁₅F₂N₃O₂

SMILES:

FC(F)Oc1ccc(cc1OC)CC(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H15F2N3O2/c1-24-16-9-11(6-7-15(16)25-18(19)20)8-12(10-21)17-22-13-4-2-3-5-14(13)23-17/h2-7,9,12,18H,8H2,1H3,(H,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2421 kcal/mol

Physical Properties
Molecular Weight: 343.333 g/mol	logS: -3.93736	SlogP: 4.44265	Reactive groups: 0

Topological Properties
Globularity: 0.024886	Sterimol/B1: 2.30683	Sterimol/B2: 2.62703	Sterimol/B3: 4.02618
Sterimol/B4: 7.41579	Sterimol/L: 17.7619

Surface and Volume Properties
Accessible surface: 577.549	Positive charged surface: 332.196	Negative charged surface: 245.353	Volume: 304.25
Hydrophobic surface: 393.786	Hydrophilic surface: 183.763

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.