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MMsINC code: MMs00829515

Type: Ionized
Formula: C₁₃H₁₁N₃O₄-2

SMILES:

O=C([O-])C(Nc1ncnc2c1cccc2)CCC(=O)[O-]

InChI:

InChI=1/C13H13N3O4/c17-11(18)6-5-10(13(19)20)16-12-8-3-1-2-4-9(8)14-7-15-12/h1-4,7,10H,5-6H2,(H,17,18)(H,19,20)(H,14,15,16)/p-2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.049 kcal/mol

Physical Properties
Molecular Weight: 273.248 g/mol	logS: -2.83841	SlogP: -1.3097	Reactive groups: 0

Topological Properties
Globularity: 0.117355	Sterimol/B1: 2.50393	Sterimol/B2: 4.15739	Sterimol/B3: 4.44047
Sterimol/B4: 7.01253	Sterimol/L: 13.7763

Surface and Volume Properties
Accessible surface: 484.856	Positive charged surface: 247.714	Negative charged surface: 232.289	Volume: 239
Hydrophobic surface: 240.726	Hydrophilic surface: 244.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs00829514
CHEMDIV-ZINC00037410