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MMsINC code: MMs03367980

Type: Ionized
Formula: C₁₇H₁₁N₃O₄-2

SMILES:

O=C([O-])c1cc(Nc2ncnc3c2ccc(c3)C(=O)[O-])c(cc1)C

InChI:

InChI=1/C17H13N3O4/c1-9-2-3-10(16(21)22)6-13(9)20-15-12-5-4-11(17(23)24)7-14(12)18-8-19-15/h2-8H,1H3,(H,21,22)(H,23,24)(H,18,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1854 kcal/mol

Physical Properties
Molecular Weight: 321.292 g/mol	logS: -4.68617	SlogP: 0.40882	Reactive groups: 0

Topological Properties
Globularity: 0.0720745	Sterimol/B1: 2.1334	Sterimol/B2: 2.90369	Sterimol/B3: 4.1545
Sterimol/B4: 7.92927	Sterimol/L: 15.695

Surface and Volume Properties
Accessible surface: 532.56	Positive charged surface: 251.263	Negative charged surface: 276.083	Volume: 285.25
Hydrophobic surface: 284.051	Hydrophilic surface: 248.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs03367979
PUBCHEM-ZINC05740142