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MMsINC code: MMs02795952

Type: Ionized
Formula: C₁₇H₁₂N₃O₄-

SMILES:

O1CCOc2c1cc(Nc1ncnc3c1c(ccc3)C(=O)[O-])cc2

InChI:

InChI=1/C17H13N3O4/c21-17(22)11-2-1-3-12-15(11)16(19-9-18-12)20-10-4-5-13-14(8-10)24-7-6-23-13/h1-5,8-9H,6-7H2,(H,21,22)(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4763 kcal/mol

Physical Properties
Molecular Weight: 322.3 g/mol	logS: -4.54545	SlogP: 1.5081	Reactive groups: 0

Topological Properties
Globularity: 0.0206853	Sterimol/B1: 2.71315	Sterimol/B2: 3.34986	Sterimol/B3: 4.52486
Sterimol/B4: 6.1214	Sterimol/L: 16.3854

Surface and Volume Properties
Accessible surface: 518.546	Positive charged surface: 321.729	Negative charged surface: 190.285	Volume: 282.625
Hydrophobic surface: 364.182	Hydrophilic surface: 154.364

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

MMs02795951
PUBCHEM-ZINC01293042