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MMsINC code: MMs00112808

Type: Tautomer
Formula: C₁₇H₁₄N₂O₆

SMILES:

OC(=O)c1cc(cc(N/C(/O)=C/C(=O)c2ccc(N)cc2)c1)C(O)=O

InChI:

InChI=1/C17H14N2O6/c18-12-3-1-9(2-4-12)14(20)8-15(21)19-13-6-10(16(22)23)5-11(7-13)17(24)25/h1-8,19,21H,18H2,(H,22,23)(H,24,25)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3179 kcal/mol

Physical Properties
Molecular Weight: 342.307 g/mol	logS: -3.17613	SlogP: 2.3594	Reactive groups: 1

Topological Properties
Globularity: 0.0193826	Sterimol/B1: 2.097	Sterimol/B2: 3.55645	Sterimol/B3: 3.93839
Sterimol/B4: 6.26874	Sterimol/L: 18.5572

Surface and Volume Properties
Accessible surface: 580.993	Positive charged surface: 328.747	Negative charged surface: 252.246	Volume: 297.375
Hydrophobic surface: 255.637	Hydrophilic surface: 325.356

Pharmacophoric Properties
Hydrogen bond donors: 8	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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Parent related molecule:

MMs00112804
ASINEX-ZINC00298399