MMsINC Database Search


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MMsINC code: MMs00121093

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

o1c2nc(nc(c2cc1C)\C=C\C(O)=O)-c1ccccc1

InChI:

InChI=1/C16H12N2O3/c1-10-9-12-13(7-8-14(19)20)17-15(18-16(12)21-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,20)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.331 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -6.12476	SlogP: 3.29602	Reactive groups: 0

Topological Properties
Globularity: 0.00443996	Sterimol/B1: 2.09939	Sterimol/B2: 2.43365	Sterimol/B3: 2.51207
Sterimol/B4: 10.6624	Sterimol/L: 14.5379

Surface and Volume Properties
Accessible surface: 518.582	Positive charged surface: 265.378	Negative charged surface: 241.853	Volume: 262.125
Hydrophobic surface: 358.38	Hydrophilic surface: 160.202

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00121094
ASINEX-ZINC00341258