MMsINC Database Search


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MMsINC code: MMs03283632

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₄

SMILES:

FC(F)(F)c1nc2c(n1C1OC(CO)C(O)C1O)cc1c(c2)cccc1

InChI:

InChI=1/C17H15F3N2O4/c18-17(19,20)16-21-10-5-8-3-1-2-4-9(8)6-11(10)22(16)15-14(25)13(24)12(7-23)26-15/h1-6,12-15,23-25H,7H2/t12-,13+,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.178 kcal/mol

Physical Properties
Molecular Weight: 368.311 g/mol	logS: -4.02943	SlogP: 2.2268	Reactive groups: 0

Topological Properties
Globularity: 0.124759	Sterimol/B1: 3.82024	Sterimol/B2: 4.0925	Sterimol/B3: 4.13735
Sterimol/B4: 7.87283	Sterimol/L: 13.1293

Surface and Volume Properties
Accessible surface: 540.027	Positive charged surface: 286.646	Negative charged surface: 243.083	Volume: 299.75
Hydrophobic surface: 292.587	Hydrophilic surface: 247.44

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.