MMsINC Database Search


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MMsINC code: MMs00839687

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O=C1N(C)C(=O)N(c2c1cn(c2)-c1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C17H17N3O4/c1-4-24-16(22)11-5-7-12(8-6-11)20-9-13-14(10-20)18(2)17(23)19(3)15(13)21/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4273 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -2.59595	SlogP: 2.2958	Reactive groups: 0

Topological Properties
Globularity: 0.00655377	Sterimol/B1: 2.37687	Sterimol/B2: 2.51404	Sterimol/B3: 3.54823
Sterimol/B4: 5.66432	Sterimol/L: 19.2287

Surface and Volume Properties
Accessible surface: 575.7	Positive charged surface: 374.522	Negative charged surface: 201.178	Volume: 304.125
Hydrophobic surface: 409.684	Hydrophilic surface: 166.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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.