MMsINC Database Search


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MMsINC code: MMs02859246

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

OC(=O)c1cc(NC(=O)c2ccc[n+]([O-])c2)ccc1

InChI:

InChI=1/C13H10N2O4/c16-12(10-4-2-6-15(19)8-10)14-11-5-1-3-9(7-11)13(17)18/h1-8H,(H,14,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0949 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -2.39942	SlogP: 1.2705	Reactive groups: 0

Topological Properties
Globularity: 0.0195907	Sterimol/B1: 2.23176	Sterimol/B2: 2.42342	Sterimol/B3: 3.30486
Sterimol/B4: 6.35251	Sterimol/L: 14.7699

Surface and Volume Properties
Accessible surface: 464.847	Positive charged surface: 220.234	Negative charged surface: 244.613	Volume: 227.375
Hydrophobic surface: 286.485	Hydrophilic surface: 178.362

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs02859247
PUBCHEM-ZINC02032244