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MMsINC code: MMs02796131

Type: Ionized
Formula: C₁₇H₁₄N₃O₄-

SMILES:

O(C)c1cc(Nc2ncnc3c2ccc(c3)C(=O)[O-])ccc1OC

InChI:

InChI=1/C17H15N3O4/c1-23-14-6-4-11(8-15(14)24-2)20-16-12-5-3-10(17(21)22)7-13(12)18-9-19-16/h3-9H,1-2H3,(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)=77.3942 kcal/mol

Physical Properties
Molecular Weight: 324.316 g/mol	logS: -4.39661	SlogP: 1.7541	Reactive groups: 0

Topological Properties
Globularity: 0.0423186	Sterimol/B1: 2.44036	Sterimol/B2: 3.27009	Sterimol/B3: 4.41352
Sterimol/B4: 7.04925	Sterimol/L: 17.6157

Surface and Volume Properties
Accessible surface: 564.49	Positive charged surface: 370.498	Negative charged surface: 189.346	Volume: 296.625
Hydrophobic surface: 383.693	Hydrophilic surface: 180.797

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:

MMs02796130
PUBCHEM-ZINC01293257