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MMsINC code: MMs01294960

Type: Ionized
Formula: C₁₃H₉N₃O₆-2

SMILES:

O(CC)C(=O)/C(=N\Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])/C#N

InChI:

InChI=1/C13H11N3O6/c1-2-22-13(21)10(6-14)16-15-9-4-7(11(17)18)3-8(5-9)12(19)20/h3-5,15H,2H2,1H3,(H,17,18)(H,19,20)/p-2/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8119 kcal/mol

Physical Properties
Molecular Weight: 303.23 g/mol	logS: -3.11026	SlogP: -1.73182	Reactive groups: 0

Topological Properties
Globularity: 0.0220441	Sterimol/B1: 2.55741	Sterimol/B2: 3.63741	Sterimol/B3: 4.00176
Sterimol/B4: 8.03412	Sterimol/L: 15.2063

Surface and Volume Properties
Accessible surface: 535.627	Positive charged surface: 238.158	Negative charged surface: 297.469	Volume: 257.75
Hydrophobic surface: 196.069	Hydrophilic surface: 339.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs01294959
ENAMINE-ZINC03173280