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MMsINC code: MMs00543824

Type: Ionized
Formula: C₁₈H₁₃N₆O₄-

SMILES:

o1nc(-c2nc3c(n2CC(=O)Nc2ccccc2C(=O)[O-])cccc3)c(n1)N

InChI:

InChI=1/C18H14N6O4/c19-16-15(22-28-23-16)17-21-12-7-3-4-8-13(12)24(17)9-14(25)20-11-6-2-1-5-10(11)18(26)27/h1-8H,9H2,(H2,19,23)(H,20,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3407 kcal/mol

Physical Properties
Molecular Weight: 377.34 g/mol	logS: -5.25064	SlogP: 0.9371	Reactive groups: 0

Topological Properties
Globularity: 0.113454	Sterimol/B1: 3.35374	Sterimol/B2: 5.08539	Sterimol/B3: 5.98732
Sterimol/B4: 6.78518	Sterimol/L: 15.9111

Surface and Volume Properties
Accessible surface: 590.009	Positive charged surface: 315.647	Negative charged surface: 274.361	Volume: 323.75
Hydrophobic surface: 339.249	Hydrophilic surface: 250.76

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00543823
CHEMBLOCK-ZINC04148517