MMsINC Database Search


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MMsINC code: MMs02376257

Type: Ionized
Formula: C₁₀H₉N₂O₄-

SMILES:

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

InChI:

InChI=1/C10H10N2O4/c1-6(13)11-12-9(14)7-2-4-8(5-3-7)10(15)16/h2-5H,1H3,(H,11,13)(H,12,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9329 kcal/mol

Physical Properties
Molecular Weight: 221.192 g/mol	logS: -2.05271	SlogP: -1.169	Reactive groups: 0

Topological Properties
Globularity: 0.0109201	Sterimol/B1: 2.33602	Sterimol/B2: 2.45101	Sterimol/B3: 3.59092
Sterimol/B4: 4.10837	Sterimol/L: 15.0124

Surface and Volume Properties
Accessible surface: 426.614	Positive charged surface: 200.058	Negative charged surface: 226.556	Volume: 195.375
Hydrophobic surface: 224.861	Hydrophilic surface: 201.753

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:

MMs02376256
NCID-ZINC01870715