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MMsINC code: MMs03537746

Type: Neutral
Formula: C₂₀H₁₃N₃O₆

SMILES:

o1c2c(nc1-c1cccc(O)c1NC(=O)c1[nH+]cccc1[O-])c(ccc2)C(O)=O

InChI:

InChI=1/C20H13N3O6/c24-12-6-1-4-10(15(12)22-18(26)17-13(25)7-3-9-21-17)19-23-16-11(20(27)28)5-2-8-14(16)29-19/h1-9,24-25H,(H,22,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.014 kcal/mol

Physical Properties
Molecular Weight: 391.339 g/mol	logS: -5.04688	SlogP: 3.1088	Reactive groups: 0

Topological Properties
Globularity: 0.0612562	Sterimol/B1: 2.42385	Sterimol/B2: 3.59117	Sterimol/B3: 4.61724
Sterimol/B4: 10.4004	Sterimol/L: 15.465

Surface and Volume Properties
Accessible surface: 600.751	Positive charged surface: 339.645	Negative charged surface: 261.107	Volume: 333.875
Hydrophobic surface: 351.295	Hydrophilic surface: 249.456

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 1
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

MMs03537747
PUBCHEM-ZINC06091709