MMsINC Database Search


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MMsINC code: MMs00838096

Type: Neutral
Formula: C₁₇H₁₂N₂O₄

SMILES:

OC(=O)c1ccccc1-n1nc(cc1-c1ccccc1)C(O)=O

InChI:

InChI=1/C17H12N2O4/c20-16(21)12-8-4-5-9-14(12)19-15(10-13(18-19)17(22)23)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.259 kcal/mol

Physical Properties
Molecular Weight: 308.293 g/mol	logS: -4.02569	SlogP: 2.9357	Reactive groups: 0

Topological Properties
Globularity: 0.23191	Sterimol/B1: 3.32654	Sterimol/B2: 4.06811	Sterimol/B3: 4.82416
Sterimol/B4: 8.30986	Sterimol/L: 12.83

Surface and Volume Properties
Accessible surface: 506.217	Positive charged surface: 273.946	Negative charged surface: 232.271	Volume: 274.5
Hydrophobic surface: 311.901	Hydrophilic surface: 194.316

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00838097
CHEMDIV-ZINC00198450