MMsINC Database Search


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MMsINC code: MMs00083859

Type: Ionized
Formula: C₁₃H₉N₂O₃-

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])c1ncccc1

InChI:

InChI=1/C13H10N2O3/c16-12(11-6-1-2-7-14-11)15-10-5-3-4-9(8-10)13(17)18/h1-8H,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9949 kcal/mol

Physical Properties
Molecular Weight: 241.226 g/mol	logS: -2.4795	SlogP: 0.6974	Reactive groups: 0

Topological Properties
Globularity: 1.09603e-07	Sterimol/B1: 2.09797	Sterimol/B2: 2.09857	Sterimol/B3: 3.7734
Sterimol/B4: 5.29041	Sterimol/L: 15.0216

Surface and Volume Properties
Accessible surface: 448.983	Positive charged surface: 229.025	Negative charged surface: 219.959	Volume: 220.125
Hydrophobic surface: 303.337	Hydrophilic surface: 145.646

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:

MMs00083858
ASINEX-ZINC00171064