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MMsINC code: MMs03392317

Type: Ionized
Formula: C₁₃H₈N₄O₄-2

SMILES:

O=C([O-])c1cc(N=Nc2[nH]c(cn2)\C=C\C(=O)[O-])ccc1

InChI:

InChI=1/C13H10N4O4/c18-11(19)5-4-10-7-14-13(15-10)17-16-9-3-1-2-8(6-9)12(20)21/h1-7H,(H,14,15)(H,18,19)(H,20,21)/p-2/b5-4+,17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3632 kcal/mol

Physical Properties
Molecular Weight: 284.231 g/mol	logS: -3.60208	SlogP: -0.0483	Reactive groups: 0

Topological Properties
Globularity: 0.0557703	Sterimol/B1: 2.26655	Sterimol/B2: 3.0081	Sterimol/B3: 4.92921
Sterimol/B4: 5.47573	Sterimol/L: 16.8141

Surface and Volume Properties
Accessible surface: 517.967	Positive charged surface: 235.513	Negative charged surface: 282.453	Volume: 242.75
Hydrophobic surface: 265.549	Hydrophilic surface: 252.418

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

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Parent related molecule:

MMs03392316
PUBCHEM-ZINC05801086