MMsINC Database Search


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MMsINC code: MMs00016918

Type: Ionized
Formula: C₁₃H₁₀N₃O₃-

SMILES:

Oc1ccc(N=Nc2ccc(N)cc2)cc1C(=O)[O-]

InChI:

InChI=1/C13H11N3O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17H,14H2,(H,18,19)/p-1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6294 kcal/mol

Physical Properties
Molecular Weight: 256.241 g/mol	logS: -2.86646	SlogP: 1.7533	Reactive groups: 0

Topological Properties
Globularity: 0.0178595	Sterimol/B1: 2.24451	Sterimol/B2: 3.18427	Sterimol/B3: 3.27957
Sterimol/B4: 5.7435	Sterimol/L: 15.5621

Surface and Volume Properties
Accessible surface: 474.101	Positive charged surface: 240.559	Negative charged surface: 233.542	Volume: 229.5
Hydrophobic surface: 295.314	Hydrophilic surface: 178.787

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00016917
ACROSORGANICS-ZINC04261838