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MMsINC code: MMs02549745

Type: Ionized
Formula: C₁₀H₇N₂O₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)c2c1cc(N)cc2

InChI:

InChI=1/C10H8N2O4/c11-5-1-2-6-7(3-5)10(16)12(9(6)15)4-8(13)14/h1-3H,4,11H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2625 kcal/mol

Physical Properties
Molecular Weight: 219.176 g/mol	logS: -1.9119	SlogP: -1.3853	Reactive groups: 0

Topological Properties
Globularity: 0.0416914	Sterimol/B1: 2.64874	Sterimol/B2: 3.14614	Sterimol/B3: 3.65535
Sterimol/B4: 5.18325	Sterimol/L: 13.2548

Surface and Volume Properties
Accessible surface: 395.836	Positive charged surface: 204.423	Negative charged surface: 191.413	Volume: 182.875
Hydrophobic surface: 162.964	Hydrophilic surface: 232.872

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02549744
OAKWOOD-ZINC04245092