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MMsINC code: MMs01614896

Type: Ionized
Formula: C₁₈H₁₂N₄O₄-2

SMILES:

O=C([O-])c1ccccc1Nc1nc(ncc1)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C18H14N4O4/c23-16(24)11-4-3-5-12(10-11)20-18-19-9-8-15(22-18)21-14-7-2-1-6-13(14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6819 kcal/mol

Physical Properties
Molecular Weight: 348.318 g/mol	logS: -4.90108	SlogP: 0.6908	Reactive groups: 0

Topological Properties
Globularity: 0.00636334	Sterimol/B1: 2.3535	Sterimol/B2: 2.96606	Sterimol/B3: 4.14104
Sterimol/B4: 5.68937	Sterimol/L: 18.468

Surface and Volume Properties
Accessible surface: 583.833	Positive charged surface: 292.304	Negative charged surface: 291.529	Volume: 308.375
Hydrophobic surface: 355.154	Hydrophilic surface: 228.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01614895
ENAMINE-ZINC05446802