MMsINC Database Search


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MMsINC code: MMs02169112

Type: Neutral
Formula: C₁₈H₁₆F₃N₃O₂

SMILES:

FC(F)(F)Oc1ccc(N2Cn3c(nc4c3cccc4)C(OC2)C)cc1

InChI:

InChI=1/C18H16F3N3O2/c1-12-17-22-15-4-2-3-5-16(15)24(17)10-23(11-25-12)13-6-8-14(9-7-13)26-18(19,20)21/h2-9,12H,10-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.783 kcal/mol

Physical Properties
Molecular Weight: 363.339 g/mol	logS: -4.44474	SlogP: 5.2295	Reactive groups: 0

Topological Properties
Globularity: 0.0632377	Sterimol/B1: 2.47022	Sterimol/B2: 2.69791	Sterimol/B3: 4.25123
Sterimol/B4: 9.17929	Sterimol/L: 16.2333

Surface and Volume Properties
Accessible surface: 565.762	Positive charged surface: 290.437	Negative charged surface: 275.325	Volume: 310.875
Hydrophobic surface: 390.485	Hydrophilic surface: 175.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.