MMsINC Database Search


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MMsINC code: MMs00655367

Type: Tautomer
Formula: C₁₇H₁₄N₂O₃

SMILES:

O=C\1CN(C(=O)/C/1=C(\O)/Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H14N2O3/c20-14-11-19(13-9-5-2-6-10-13)17(22)15(14)16(21)18-12-7-3-1-4-8-12/h1-10,18,21H,11H2/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1765 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.79742	SlogP: 2.484	Reactive groups: 1

Topological Properties
Globularity: 0.015674	Sterimol/B1: 2.65863	Sterimol/B2: 2.85527	Sterimol/B3: 3.96585
Sterimol/B4: 6.04425	Sterimol/L: 16.8457

Surface and Volume Properties
Accessible surface: 514.4	Positive charged surface: 294.055	Negative charged surface: 220.345	Volume: 274.25
Hydrophobic surface: 411.622	Hydrophilic surface: 102.778

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00655365
CHEMBRIDGE-ZINC01058243