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MMsINC code: MMs02494574

Type: Ionized
Formula: C₁₄H₁₂N₆O₄-2

SMILES:

O=C([O-])c1ccc(N=Nc2c(nc(nc2NCC(=O)[O-])N)C)cc1

InChI:

InChI=1/C14H14N6O4/c1-7-11(12(16-6-10(21)22)18-14(15)17-7)20-19-9-4-2-8(3-5-9)13(23)24/h2-5H,6H2,1H3,(H,21,22)(H,23,24)(H3,15,16,17,18)/p-2/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.859 kcal/mol

Physical Properties
Molecular Weight: 328.288 g/mol	logS: -3.41041	SlogP: -0.69208	Reactive groups: 0

Topological Properties
Globularity: 0.0480979	Sterimol/B1: 2.43483	Sterimol/B2: 2.50284	Sterimol/B3: 4.11795
Sterimol/B4: 9.61713	Sterimol/L: 15.861

Surface and Volume Properties
Accessible surface: 556.512	Positive charged surface: 302.805	Negative charged surface: 253.708	Volume: 282.625
Hydrophobic surface: 263.978	Hydrophilic surface: 292.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02494573
NCID-ZINC05758277