MMsINC Database Search


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MMsINC code: MMs03322965

Type: Ionized
Formula: C₁₁H₇N₂O₄-

SMILES:

O=C1c2c(NC=C1C(=O)[O-])cc(cc2)C(=O)N

InChI:

InChI=1/C11H8N2O4/c12-10(15)5-1-2-6-8(3-5)13-4-7(9(6)14)11(16)17/h1-4H,(H2,12,15)(H,13,14)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4524 kcal/mol

Physical Properties
Molecular Weight: 231.187 g/mol	logS: -2.42566	SlogP: -0.9725	Reactive groups: 1

Topological Properties
Globularity: 0.0155592	Sterimol/B1: 2.29446	Sterimol/B2: 2.9725	Sterimol/B3: 3.15485
Sterimol/B4: 5.11147	Sterimol/L: 13.7377

Surface and Volume Properties
Accessible surface: 400.163	Positive charged surface: 189.982	Negative charged surface: 210.181	Volume: 194.75
Hydrophobic surface: 142.749	Hydrophilic surface: 257.414

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03322964
PUBCHEM-ZINC05606408