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ENAMINE-ZINC01796393

MMsINC code: MMs01244473

Type: Ionized
Formula: C₁₉H₁₁N₄O₆-3

SMILES:

O=C([O-])c1ccccc1Nc1nc(nc(c1)C(=O)[O-])Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H14N4O6/c24-16(25)10-5-1-3-7-12(10)20-15-9-14(18(28)29)22-19(23-15)21-13-8-4-2-6-11(13)17(26)27/h1-9H,(H,24,25)(H,26,27)(H,28,29)(H2,20,21,22,23)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7753 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.319 g/mol	logS: -5.28385	SlogP: -0.9457	Reactive groups: 0

Topological Properties
Globularity: 0.0413561	Sterimol/B1: 2.78595	Sterimol/B2: 4.65743	Sterimol/B3: 5.40355
Sterimol/B4: 5.59285	Sterimol/L: 17.8144

Surface and Volume Properties
Accessible surface: 605.497	Positive charged surface: 259.822	Negative charged surface: 345.674	Volume: 329.75
Hydrophobic surface: 312.544	Hydrophilic surface: 292.953

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 6	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:

MMs01244472
ENAMINE-ZINC01796393