MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00018917

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

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)/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.978 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -2.60601	SlogP: 3.088	Reactive groups: 0

Topological Properties
Globularity: 0.0958249	Sterimol/B1: 2.097	Sterimol/B2: 3.4246	Sterimol/B3: 4.35484
Sterimol/B4: 5.12807	Sterimol/L: 13.443

Surface and Volume Properties
Accessible surface: 450.97	Positive charged surface: 256.116	Negative charged surface: 194.854	Volume: 226.75
Hydrophobic surface: 254.546	Hydrophilic surface: 196.424

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.