MMsINC Database Search


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MMsINC code: MMs00791169

Type: Ionized
Formula: C₁₆H₁₃N₂O₃-

SMILES:

O=C(\C=C(\Nc1ccc(cc1)C(=O)[O-])/C)c1cccnc1

InChI:

InChI=1/C16H14N2O3/c1-11(9-15(19)13-3-2-8-17-10-13)18-14-6-4-12(5-7-14)16(20)21/h2-10,18H,1H3,(H,20,21)/p-1/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1376 kcal/mol

Physical Properties
Molecular Weight: 281.291 g/mol	logS: -2.83103	SlogP: 1.6437	Reactive groups: 1

Topological Properties
Globularity: 0.0248137	Sterimol/B1: 2.10687	Sterimol/B2: 2.15894	Sterimol/B3: 3.64952
Sterimol/B4: 6.32286	Sterimol/L: 17.7662

Surface and Volume Properties
Accessible surface: 519.162	Positive charged surface: 276.457	Negative charged surface: 242.705	Volume: 266.375
Hydrophobic surface: 379.069	Hydrophilic surface: 140.093

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00791167
CHEMBRIDGE-ZINC04819166