MMsINC Database Search


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MMsINC code: MMs01332885

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)N2CCCC2)=O)ccc1

InChI:

InChI=1/C19H18F3N3O3/c20-19(21,22)13-5-3-6-14(11-13)24-17-15(7-4-8-23-17)18(27)28-12-16(26)25-9-1-2-10-25/h3-8,11H,1-2,9-10,12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.625 kcal/mol

Physical Properties
Molecular Weight: 393.365 g/mol	logS: -4.11556	SlogP: 3.9347	Reactive groups: 0

Topological Properties
Globularity: 0.0162869	Sterimol/B1: 2.24572	Sterimol/B2: 3.75617	Sterimol/B3: 6.00788
Sterimol/B4: 6.37157	Sterimol/L: 18.6791

Surface and Volume Properties
Accessible surface: 648.778	Positive charged surface: 382.134	Negative charged surface: 266.644	Volume: 339.5
Hydrophobic surface: 457.646	Hydrophilic surface: 191.132

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.