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MMsINC code: MMs00290410

Type: Tautomer
Formula: C₁₉H₁₉N₃O₅

SMILES:

O=C\1N(c2c3c(ccc2)cccc3)C(=O)NC(=O)/C/1=C\NC(CO)(CO)C

InChI:

InChI=1/C19H19N3O5/c1-19(10-23,11-24)20-9-14-16(25)21-18(27)22(17(14)26)15-8-4-6-12-5-2-3-7-13(12)15/h2-9,20,23-24H,10-11H2,1H3,(H,21,25,27)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.932 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -4.09477	SlogP: 0.6394	Reactive groups: 0

Topological Properties
Globularity: 0.0998264	Sterimol/B1: 2.17547	Sterimol/B2: 3.40283	Sterimol/B3: 5.87766
Sterimol/B4: 6.02201	Sterimol/L: 17.0246

Surface and Volume Properties
Accessible surface: 604.213	Positive charged surface: 366.183	Negative charged surface: 229.272	Volume: 331.625
Hydrophobic surface: 367.7	Hydrophilic surface: 236.513

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

search links for this molecule:

Parent related molecule:

MMs00290409
ASINEX-ZINC03832964