MMsINC Database Search


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MMsINC code: MMs00015757

Type: Ionized
Formula: C₁₃H₉N₂O₃-

SMILES:

Oc1ccc(N=Nc2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/p-1/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.341 kcal/mol

Physical Properties
Molecular Weight: 241.226 g/mol	logS: -3.14558	SlogP: 2.1711	Reactive groups: 0

Topological Properties
Globularity: 0.00683141	Sterimol/B1: 2.28111	Sterimol/B2: 2.76143	Sterimol/B3: 3.60992
Sterimol/B4: 5.46089	Sterimol/L: 14.6302

Surface and Volume Properties
Accessible surface: 446.792	Positive charged surface: 208.078	Negative charged surface: 238.714	Volume: 220.625
Hydrophobic surface: 324.981	Hydrophilic surface: 121.811

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:

MMs00015756
ACROSORGANICS-ZINC03861151