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MMsINC code: MMs01011442

Type: Neutral
Formula: C₂₀H₁₃N₃O₄

SMILES:

OC(=O)c1c2c(nc(c1)-c1ccc(cc1)C(O)=O)n[nH]c2-c1ccccc1

InChI:

InChI=1/C20H13N3O4/c24-19(25)13-8-6-11(7-9-13)15-10-14(20(26)27)16-17(22-23-18(16)21-15)12-4-2-1-3-5-12/h1-10H,(H,24,25)(H,26,27)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.296 kcal/mol

Physical Properties
Molecular Weight: 359.341 g/mol	logS: -6.37568	SlogP: 3.6883	Reactive groups: 0

Topological Properties
Globularity: 0.0238986	Sterimol/B1: 3.33574	Sterimol/B2: 3.46834	Sterimol/B3: 4.18884
Sterimol/B4: 5.79915	Sterimol/L: 18.5777

Surface and Volume Properties
Accessible surface: 577.303	Positive charged surface: 321.173	Negative charged surface: 246.567	Volume: 316.125
Hydrophobic surface: 326.299	Hydrophilic surface: 251.004

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs01011443
CHEMDIV-ZINC06748999