MMsINC Database Search


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MMsINC code: MMs00089530

Type: Ionized
Formula: C₁₃H₁₁N₂O₃-

SMILES:

O(C)c1ccc(Nc2ncccc2C(=O)[O-])cc1

InChI:

InChI=1/C13H12N2O3/c1-18-10-6-4-9(5-7-10)15-12-11(13(16)17)3-2-8-14-12/h2-8H,1H3,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2454 kcal/mol

Physical Properties
Molecular Weight: 243.242 g/mol	logS: -2.33855	SlogP: 1.1973	Reactive groups: 0

Topological Properties
Globularity: 0.0045126	Sterimol/B1: 2.3874	Sterimol/B2: 2.38962	Sterimol/B3: 3.94533
Sterimol/B4: 5.30145	Sterimol/L: 14.8208

Surface and Volume Properties
Accessible surface: 451.566	Positive charged surface: 280.004	Negative charged surface: 171.562	Volume: 226.25
Hydrophobic surface: 348.603	Hydrophilic surface: 102.963

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:

MMs00089529
ASINEX-ZINC00194693