MMsINC Database Search


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MMsINC code: MMs01455024

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)NC(C)C)=O)ccc1

InChI:

InChI=1/C18H18F3N3O3/c1-11(2)23-15(25)10-27-17(26)14-7-4-8-22-16(14)24-13-6-3-5-12(9-13)18(19,20)21/h3-9,11H,10H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4668 kcal/mol

Physical Properties
Molecular Weight: 381.354 g/mol	logS: -4.32359	SlogP: 3.8369	Reactive groups: 0

Topological Properties
Globularity: 0.0264245	Sterimol/B1: 2.89056	Sterimol/B2: 3.82634	Sterimol/B3: 3.93636
Sterimol/B4: 7.97032	Sterimol/L: 19.017

Surface and Volume Properties
Accessible surface: 643.455	Positive charged surface: 366.559	Negative charged surface: 276.897	Volume: 331.75
Hydrophobic surface: 405.415	Hydrophilic surface: 238.04

Pharmacophoric Properties
Hydrogen bond donors: 2	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.