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MMsINC code: MMs03196555

Type: Ionized
Formula: C₁₂H₉N₂O₅-

SMILES:

O=C1NC(=O)c2c1cc(NC(=O)CCC(=O)[O-])cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3523 kcal/mol

Physical Properties
Molecular Weight: 261.213 g/mol	logS: -2.26294	SlogP: -0.9612	Reactive groups: 0

Topological Properties
Globularity: 0.00795284	Sterimol/B1: 2.37044	Sterimol/B2: 2.37146	Sterimol/B3: 2.8641
Sterimol/B4: 5.80309	Sterimol/L: 15.9937

Surface and Volume Properties
Accessible surface: 456.733	Positive charged surface: 237.556	Negative charged surface: 219.177	Volume: 221.375
Hydrophobic surface: 177.613	Hydrophilic surface: 279.12

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03196554
PUBCHEM-ZINC05065746