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MMsINC code: MMs03189794

Type: Neutral
Formula: C₁₂H₈N₂O₄

SMILES:

OC(=O)c1ccc(nc1)-c1ncc(cc1)C(O)=O

InChI:

InChI=1/C12H8N2O4/c15-11(16)7-1-3-9(13-5-7)10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9315 kcal/mol

Physical Properties
Molecular Weight: 244.206 g/mol	logS: -1.17138	SlogP: 1.54	Reactive groups: 0

Topological Properties
Globularity: 1.38993e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09823	Sterimol/B3: 2.4376
Sterimol/B4: 5.14253	Sterimol/L: 15.802

Surface and Volume Properties
Accessible surface: 427.862	Positive charged surface: 263.152	Negative charged surface: 164.71	Volume: 212.125
Hydrophobic surface: 214.97	Hydrophilic surface: 212.892

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03189795
PUBCHEM-ZINC05017776