MMsINC Database Search


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MMsINC code: MMs02409927

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(C)c1cc(N)c(OC)cc1N=Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C17H19N3O4/c1-4-24-17(21)11-7-5-6-8-13(11)19-20-14-10-15(22-2)12(18)9-16(14)23-3/h5-10H,4,18H2,1-3H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.424 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.80826	SlogP: 3.8781	Reactive groups: 0

Topological Properties
Globularity: 0.010113	Sterimol/B1: 2.37812	Sterimol/B2: 2.38164	Sterimol/B3: 4.08131
Sterimol/B4: 8.76184	Sterimol/L: 15.2452

Surface and Volume Properties
Accessible surface: 600.61	Positive charged surface: 451.676	Negative charged surface: 148.934	Volume: 313
Hydrophobic surface: 491.743	Hydrophilic surface: 108.867

Pharmacophoric Properties
Hydrogen bond donors: 1	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.