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MMsINC code: MMs02549744

Type: Neutral
Formula: C₁₀H₈N₂O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4381 kcal/mol

Physical Properties
Molecular Weight: 220.184 g/mol	logS: -1.65145	SlogP: -0.0506	Reactive groups: 0

Topological Properties
Globularity: 0.0503159	Sterimol/B1: 2.97942	Sterimol/B2: 3.16046	Sterimol/B3: 3.20181
Sterimol/B4: 5.01573	Sterimol/L: 13.176

Surface and Volume Properties
Accessible surface: 398.664	Positive charged surface: 230.246	Negative charged surface: 168.418	Volume: 185.875
Hydrophobic surface: 157.716	Hydrophilic surface: 240.948

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02549745
OAKWOOD-ZINC04245092