MMsINC Database Search


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MMsINC code: MMs00070565

Type: Tautomer
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C19H18N2O4/c1-12(22)16-17(14-6-3-7-15(9-14)25-2)21(19(24)18(16)23)11-13-5-4-8-20-10-13/h3-10,17,22H,11H2,1-2H3/b16-12+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.959 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -2.6622	SlogP: 2.9367	Reactive groups: 1

Topological Properties
Globularity: 0.176402	Sterimol/B1: 2.67494	Sterimol/B2: 3.8477	Sterimol/B3: 4.96328
Sterimol/B4: 7.90991	Sterimol/L: 12.12

Surface and Volume Properties
Accessible surface: 521.83	Positive charged surface: 346.653	Negative charged surface: 175.177	Volume: 312.75
Hydrophobic surface: 390.792	Hydrophilic surface: 131.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00070562
ASINEX-ZINC00078025