MMsINC Database Search


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MMsINC code: MMs00765610

Type: Neutral
Formula: C₁₇H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1nc(nc(c1)-c1cc(OC)c(OC)cc1)N1CCOCC1

InChI:

InChI=1/C17H18F3N3O3/c1-24-13-4-3-11(9-14(13)25-2)12-10-15(17(18,19)20)22-16(21-12)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.67 kcal/mol

Physical Properties
Molecular Weight: 369.343 g/mol	logS: -4.81378	SlogP: 3.3277	Reactive groups: 0

Topological Properties
Globularity: 0.0313918	Sterimol/B1: 3.03606	Sterimol/B2: 3.12126	Sterimol/B3: 6.14666
Sterimol/B4: 6.22328	Sterimol/L: 16.9504

Surface and Volume Properties
Accessible surface: 602.395	Positive charged surface: 407.81	Negative charged surface: 188.621	Volume: 315.75
Hydrophobic surface: 433.034	Hydrophilic surface: 169.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.