MMsINC Database Search


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MMsINC code: MMs02860832

Type: Ionized
Formula: C₁₃H₁₁N₂O₄-

SMILES:

O=C1NC(=O)N(C=C1)C(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H12N2O4/c16-11-6-7-15(13(19)14-11)10(8-12(17)18)9-4-2-1-3-5-9/h1-7,10H,8H2,(H,17,18)(H,14,16,19)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.7427 kcal/mol

Physical Properties
Molecular Weight: 259.241 g/mol	logS: -2.21317	SlogP: 0.0287	Reactive groups: 0

Topological Properties
Globularity: 0.30452	Sterimol/B1: 3.46005	Sterimol/B2: 3.53279	Sterimol/B3: 4.47936
Sterimol/B4: 5.91902	Sterimol/L: 11.978

Surface and Volume Properties
Accessible surface: 445.347	Positive charged surface: 216.835	Negative charged surface: 228.512	Volume: 231.5
Hydrophobic surface: 245.915	Hydrophilic surface: 199.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02860831
PUBCHEM-ZINC02034996