MMsINC Database Search


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MMsINC code: MMs02693625

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1nc(nc1-c1ccc(OC)cc1)-c1ccc(nc1OCC)C

InChI:

InChI=1/C17H17N3O3/c1-4-22-17-14(10-5-11(2)18-17)15-19-16(23-20-15)12-6-8-13(21-3)9-7-12/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7233 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -5.83205	SlogP: 3.51432	Reactive groups: 0

Topological Properties
Globularity: 0.00739921	Sterimol/B1: 1.969	Sterimol/B2: 2.37676	Sterimol/B3: 2.50994
Sterimol/B4: 8.80026	Sterimol/L: 18.0607

Surface and Volume Properties
Accessible surface: 589.029	Positive charged surface: 402.487	Negative charged surface: 186.542	Volume: 298.125
Hydrophobic surface: 502.394	Hydrophilic surface: 86.635

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.