MMsINC Database Search


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MMsINC code: MMs02116480

Type: Neutral
Formula: C₁₈H₁₄F₃N₃O₃

SMILES:

FC(F)(F)c1nc2c(n1CC(Oc1ccc(NC(=O)C)cc1)=O)cccc2

InChI:

InChI=1/C18H14F3N3O3/c1-11(25)22-12-6-8-13(9-7-12)27-16(26)10-24-15-5-3-2-4-14(15)23-17(24)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3736 kcal/mol

Physical Properties
Molecular Weight: 377.322 g/mol	logS: -4.93691	SlogP: 4.197	Reactive groups: 0

Topological Properties
Globularity: 0.0718348	Sterimol/B1: 2.81876	Sterimol/B2: 4.85044	Sterimol/B3: 4.87262
Sterimol/B4: 5.78937	Sterimol/L: 17.1878

Surface and Volume Properties
Accessible surface: 600.494	Positive charged surface: 295.44	Negative charged surface: 305.054	Volume: 314.75
Hydrophobic surface: 412.243	Hydrophilic surface: 188.251

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.