MMsINC Database Search


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MMsINC code: MMs00255577

Type: Ionized
Formula: C₁₂H₉N₂O₅-

SMILES:

O=C1N(CC(=O)NCC(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C12H10N2O5/c15-9(13-5-10(16)17)6-14-11(18)7-3-1-2-4-8(7)12(14)19/h1-4H,5-6H2,(H,13,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5093 kcal/mol

Physical Properties
Molecular Weight: 261.213 g/mol	logS: -2.36359	SlogP: -1.8513	Reactive groups: 0

Topological Properties
Globularity: 0.0594776	Sterimol/B1: 2.51979	Sterimol/B2: 3.30091	Sterimol/B3: 3.71012
Sterimol/B4: 4.80089	Sterimol/L: 15.5374

Surface and Volume Properties
Accessible surface: 459.482	Positive charged surface: 232.423	Negative charged surface: 227.059	Volume: 220.75
Hydrophobic surface: 238.006	Hydrophilic surface: 221.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00255576
ASINEX-ZINC01655960