MMsINC Database Search


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MMsINC code: MMs03118588

Type: Neutral
Formula: C₁₇H₁₈FN₃O₃

SMILES:

Fc1ccccc1COc1ccc(cc1)/C(=N/OC(=O)N(C)C)/N

InChI:

InChI=1/C17H18FN3O3/c1-21(2)17(22)24-20-16(19)12-7-9-14(10-8-12)23-11-13-5-3-4-6-15(13)18/h3-10H,11H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3006 kcal/mol

Physical Properties
Molecular Weight: 331.347 g/mol	logS: -4.00882	SlogP: 2.9896	Reactive groups: 0

Topological Properties
Globularity: 0.00406276	Sterimol/B1: 2.29584	Sterimol/B2: 2.51317	Sterimol/B3: 2.5133
Sterimol/B4: 6.78344	Sterimol/L: 20.1812

Surface and Volume Properties
Accessible surface: 605.397	Positive charged surface: 391.744	Negative charged surface: 213.653	Volume: 310.375
Hydrophobic surface: 499.321	Hydrophilic surface: 106.076

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.