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MMsINC code: MMs02403092

Type: Tautomer
Formula: C₁₆H₁₃N₃O₄

SMILES:

O=C1C\C(=N\C(Cc2nc[nH]c2)C(O)=O)\c2c(cccc2)C1=O

InChI:

InChI=1/C16H13N3O4/c20-14-6-12(10-3-1-2-4-11(10)15(14)21)19-13(16(22)23)5-9-7-17-8-18-9/h1-4,7-8,13H,5-6H2,(H,17,18)(H,22,23)/b19-12-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.496 kcal/mol

Physical Properties
Molecular Weight: 311.297 g/mol	logS: -3.03393	SlogP: 1.05017	Reactive groups: 0

Topological Properties
Globularity: 0.309092	Sterimol/B1: 2.69679	Sterimol/B2: 3.46418	Sterimol/B3: 5.50049
Sterimol/B4: 7.31928	Sterimol/L: 12.3045

Surface and Volume Properties
Accessible surface: 502.091	Positive charged surface: 300.019	Negative charged surface: 202.072	Volume: 272.625
Hydrophobic surface: 270.591	Hydrophilic surface: 231.5

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02403091
NCID-ZINC04772354