MMsINC Database Search


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MMsINC code: MMs01781053

Type: Neutral
Formula: C₁₈H₁₈F₃N₃O₄

SMILES:

FC(F)(F)C(Nc1nc(ccc1)C)(NC(=O)c1ccccc1OC)C(OC)=O

InChI:

InChI=1/C18H18F3N3O4/c1-11-7-6-10-14(22-11)23-17(16(26)28-3,18(19,20)21)24-15(25)12-8-4-5-9-13(12)27-2/h4-10H,1-3H3,(H,22,23)(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.055 kcal/mol

Physical Properties
Molecular Weight: 397.353 g/mol	logS: -4.08582	SlogP: 3.09202	Reactive groups: 1

Topological Properties
Globularity: 0.133465	Sterimol/B1: 3.7315	Sterimol/B2: 4.2961	Sterimol/B3: 4.81323
Sterimol/B4: 7.93178	Sterimol/L: 15.8617

Surface and Volume Properties
Accessible surface: 616.053	Positive charged surface: 383.98	Negative charged surface: 232.073	Volume: 334.625
Hydrophobic surface: 474.589	Hydrophilic surface: 141.464

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.