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MMsINC code: MMs03322877

Type: Ionized
Formula: C₁₃H₁₂N₅O₄-

SMILES:

O=C([O-])c1ccc(N=Nc2[nH]c(cn2)CC([NH3+])C(=O)[O-])cc1

InChI:

InChI=1/C13H13N5O4/c14-10(12(21)22)5-9-6-15-13(16-9)18-17-8-3-1-7(2-4-8)11(19)20/h1-4,6,10H,5,14H2,(H,15,16)(H,19,20)(H,21,22)/p-1/b18-17+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0667 kcal/mol

Physical Properties
Molecular Weight: 302.27 g/mol	logS: -2.8247	SlogP: -1.90853	Reactive groups: 0

Topological Properties
Globularity: 0.0641759	Sterimol/B1: 2.74537	Sterimol/B2: 2.89347	Sterimol/B3: 4.67546
Sterimol/B4: 5.21919	Sterimol/L: 17.7061

Surface and Volume Properties
Accessible surface: 540.43	Positive charged surface: 302.877	Negative charged surface: 237.553	Volume: 260.25
Hydrophobic surface: 253.367	Hydrophilic surface: 287.063

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

MMs03322876
PUBCHEM-ZINC05606121