MMsINC Database Search


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MMsINC code: MMs00025402

Type: Neutral
Formula: C₁₄H₈N₂O₄

SMILES:

OC(=O)c1nc2c(cc1)ccc1c2nc(cc1)C(O)=O

InChI:

InChI=1/C14H8N2O4/c17-13(18)9-5-3-7-1-2-8-4-6-10(14(19)20)16-12(8)11(7)15-9/h1-6H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4693 kcal/mol

Physical Properties
Molecular Weight: 268.228 g/mol	logS: -2.8066	SlogP: 2.1794	Reactive groups: 0

Topological Properties
Globularity: 1.00913e-07	Sterimol/B1: 2.0981	Sterimol/B2: 2.09837	Sterimol/B3: 2.42691
Sterimol/B4: 8.1625	Sterimol/L: 12.853

Surface and Volume Properties
Accessible surface: 459.065	Positive charged surface: 236.05	Negative charged surface: 211.944	Volume: 230
Hydrophobic surface: 217.826	Hydrophilic surface: 241.239

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

MMs00025403
ALFAAESAR-ZINC05225031