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MMsINC code: MMs00108327

Type: Tautomer
Formula: C₁₆H₁₉N₃O₅

SMILES:

O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C\NC(CO)(CO)C

InChI:

InChI=1/C16H19N3O5/c1-16(9-20,10-21)17-7-12-13(22)18-15(24)19(14(12)23)8-11-5-3-2-4-6-11/h2-7,17,20-21H,8-10H2,1H3,(H,18,22,24)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6654 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -2.16093	SlogP: -0.2518	Reactive groups: 0

Topological Properties
Globularity: 0.0922593	Sterimol/B1: 2.50744	Sterimol/B2: 3.20014	Sterimol/B3: 5.26088
Sterimol/B4: 6.43997	Sterimol/L: 16.1939

Surface and Volume Properties
Accessible surface: 564.413	Positive charged surface: 372.658	Negative charged surface: 191.755	Volume: 302.625
Hydrophobic surface: 321.062	Hydrophilic surface: 243.351

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs00108326
ASINEX-ZINC00284528