MMsINC Database Search


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MMsINC code: MMs00479962

Type: Neutral
Formula: C₁₈H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1cc(nc2c1cc(OC)c(OC)c2)Nc1ccccc1

InChI:

InChI=1/C18H15F3N2O2/c1-24-15-8-12-13(18(19,20)21)9-17(22-11-6-4-3-5-7-11)23-14(12)10-16(15)25-2/h3-10H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.765 kcal/mol

Physical Properties
Molecular Weight: 348.324 g/mol	logS: -5.06231	SlogP: 5.3259	Reactive groups: 0

Topological Properties
Globularity: 0.028962	Sterimol/B1: 2.6762	Sterimol/B2: 2.93782	Sterimol/B3: 6.21925
Sterimol/B4: 6.41236	Sterimol/L: 16.0074

Surface and Volume Properties
Accessible surface: 565.58	Positive charged surface: 335.403	Negative charged surface: 224.486	Volume: 298.875
Hydrophobic surface: 421.631	Hydrophilic surface: 143.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.