MMsINC Database Search


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MMsINC code: MMs02290808

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₅

SMILES:

FC(F)(F)c1cc2nc(NCc3cc(OC)c(OC)c(OC)c3)c(nc2cc1)C(O)=O

InChI:

InChI=1/C20H18F3N3O5/c1-29-14-6-10(7-15(30-2)17(14)31-3)9-24-18-16(19(27)28)25-12-5-4-11(20(21,22)23)8-13(12)26-18/h4-8H,9H2,1-3H3,(H,24,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.155 kcal/mol

Physical Properties
Molecular Weight: 437.374 g/mol	logS: -3.88971	SlogP: 4.5626	Reactive groups: 0

Topological Properties
Globularity: 0.139317	Sterimol/B1: 2.21963	Sterimol/B2: 2.47698	Sterimol/B3: 7.37925
Sterimol/B4: 7.83337	Sterimol/L: 18.8727

Surface and Volume Properties
Accessible surface: 694.232	Positive charged surface: 454.2	Negative charged surface: 240.033	Volume: 363.75
Hydrophobic surface: 426.126	Hydrophilic surface: 268.106

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02290809
NCID-ZINC01651372