MMsINC Database Search


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MMsINC code: MMs02211035

Type: Ionized
Formula: C₁₂H₉N₂O₄-

SMILES:

O=C(C(=O)NCC(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H10N2O4/c15-10(16)6-14-12(18)11(17)8-5-13-9-4-2-1-3-7(8)9/h1-5,13H,6H2,(H,14,18)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2572 kcal/mol

Physical Properties
Molecular Weight: 245.214 g/mol	logS: -2.40855	SlogP: -0.7833	Reactive groups: 0

Topological Properties
Globularity: 0.0829902	Sterimol/B1: 2.66334	Sterimol/B2: 3.73399	Sterimol/B3: 4.49203
Sterimol/B4: 5.54748	Sterimol/L: 14.6425

Surface and Volume Properties
Accessible surface: 450.746	Positive charged surface: 208.508	Negative charged surface: 235.716	Volume: 215.375
Hydrophobic surface: 232.291	Hydrophilic surface: 218.455

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:

MMs02211034
NANOSIN-ZINC04746683