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MMsINC code: MMs02581696

Type: Tautomer
Formula: C₁₈H₁₉N₃O₅

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)\C=C(\O)/C(=O)NCc2cccnc2)c1C)C

InChI:

InChI=1/C18H19N3O5/c1-10-15(11(2)21-16(10)18(25)26-3)13(22)7-14(23)17(24)20-9-12-5-4-6-19-8-12/h4-8,21,23H,9H2,1-3H3,(H,20,24)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7573 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -2.00375	SlogP: 2.02054	Reactive groups: 1

Topological Properties
Globularity: 0.0745188	Sterimol/B1: 3.21334	Sterimol/B2: 3.87195	Sterimol/B3: 5.0517
Sterimol/B4: 6.4258	Sterimol/L: 17.7519

Surface and Volume Properties
Accessible surface: 631.488	Positive charged surface: 432.884	Negative charged surface: 198.605	Volume: 332.125
Hydrophobic surface: 442.121	Hydrophilic surface: 189.367

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:

MMs02581694
OTAVA-ZINC02890584