MMsINC Database Search


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MMsINC code: MMs03406793

Type: Ionized
Formula: C₁₂H₉N₂O₅-

SMILES:

O=C1N(CC(=O)[O-])C(=O)c2c1c(NC(=O)C)ccc2

InChI:

InChI=1/C12H10N2O5/c1-6(15)13-8-4-2-3-7-10(8)12(19)14(11(7)18)5-9(16)17/h2-4H,5H2,1H3,(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)=27.9902 kcal/mol

Physical Properties
Molecular Weight: 261.213 g/mol	logS: -2.40047	SlogP: -1.0091	Reactive groups: 0

Topological Properties
Globularity: 0.0441786	Sterimol/B1: 2.43417	Sterimol/B2: 2.58385	Sterimol/B3: 3.74868
Sterimol/B4: 7.58124	Sterimol/L: 12.9468

Surface and Volume Properties
Accessible surface: 448.715	Positive charged surface: 225.735	Negative charged surface: 222.98	Volume: 218.75
Hydrophobic surface: 247.436	Hydrophilic surface: 201.279

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

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Parent related molecule:

MMs03406792
PUBCHEM-ZINC05833600