MMsINC Database Search


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MMsINC code: MMs03838523

Type: Neutral
Formula: C₁₇H₁₉N₃O₅

SMILES:

O(CC(=O)N\N=C\c1c(O)c(ncc1CO)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H19N3O5/c1-11-17(23)15(12(9-21)7-18-11)8-19-20-16(22)10-25-14-5-3-13(24-2)4-6-14/h3-8,21,23H,9-10H2,1-2H3,(H,20,22)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.068 kcal/mol

Physical Properties
Molecular Weight: 345.355 g/mol	logS: -2.12967	SlogP: 1.39202	Reactive groups: 0

Topological Properties
Globularity: 0.00548055	Sterimol/B1: 2.04939	Sterimol/B2: 2.46729	Sterimol/B3: 2.51667
Sterimol/B4: 8.59768	Sterimol/L: 20.0391

Surface and Volume Properties
Accessible surface: 625.337	Positive charged surface: 455.702	Negative charged surface: 169.635	Volume: 320.875
Hydrophobic surface: 437.664	Hydrophilic surface: 187.673

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.