MMsINC Database Search


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MMsINC code: MMs00018062

Type: Ionized
Formula: C₁₃H₈N₃O₅-

SMILES:

Oc1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1C(=O)[O-]

InChI:

InChI=1/C13H9N3O5/c17-12-7-9(3-6-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,17H,(H,18,19)/p-1/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0375 kcal/mol

Physical Properties
Molecular Weight: 286.223 g/mol	logS: -3.93581	SlogP: 2.0793	Reactive groups: 0

Topological Properties
Globularity: 0.00392499	Sterimol/B1: 2.15446	Sterimol/B2: 2.5785	Sterimol/B3: 2.72284
Sterimol/B4: 5.22886	Sterimol/L: 16.7362

Surface and Volume Properties
Accessible surface: 484.114	Positive charged surface: 182.83	Negative charged surface: 301.284	Volume: 238.625
Hydrophobic surface: 286.257	Hydrophilic surface: 197.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00018061
ACROSORGANICS-ZINC04284390