MMsINC Database Search


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MMsINC code: MMs02111239

Type: Neutral
Formula: C₂₂H₁₅F₃N₂O₃

SMILES:

FC(F)(F)c1nc2Oc3c(cccc3)C(=O)c2cc1C(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C22H15F3N2O3/c1-11-6-5-7-12(2)17(11)26-20(29)15-10-14-18(28)13-8-3-4-9-16(13)30-21(14)27-19(15)22(23,24)25/h3-10H,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.358 kcal/mol

Physical Properties
Molecular Weight: 412.367 g/mol	logS: -6.56016	SlogP: 5.61774	Reactive groups: 0

Topological Properties
Globularity: 0.0223526	Sterimol/B1: 2.57045	Sterimol/B2: 3.19779	Sterimol/B3: 4.22162
Sterimol/B4: 7.07762	Sterimol/L: 18.5524

Surface and Volume Properties
Accessible surface: 604.048	Positive charged surface: 295.221	Negative charged surface: 308.828	Volume: 348.5
Hydrophobic surface: 441.048	Hydrophilic surface: 163

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.