MMsINC Database Search


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MMsINC code: MMs03194221

Type: Ionized
Formula: C₁₃H₉N₂O₃-

SMILES:

O=C(Nc1cc(ccc1)C(=O)[O-])c1ccncc1

InChI:

InChI=1/C13H10N2O3/c16-12(9-4-6-14-7-5-9)15-11-3-1-2-10(8-11)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)=47.7625 kcal/mol

Physical Properties
Molecular Weight: 241.226 g/mol	logS: -2.32658	SlogP: 0.6974	Reactive groups: 0

Topological Properties
Globularity: 0.023198	Sterimol/B1: 2.19897	Sterimol/B2: 2.43776	Sterimol/B3: 3.12839
Sterimol/B4: 6.49012	Sterimol/L: 14.4488

Surface and Volume Properties
Accessible surface: 449.399	Positive charged surface: 243.052	Negative charged surface: 206.346	Volume: 222
Hydrophobic surface: 303.539	Hydrophilic surface: 145.86

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:

MMs03194220
PUBCHEM-ZINC05051363