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MMsINC code: MMs01872209

Type: Tautomer
Formula: C₁₃H₁₀N₂O₃

SMILES:

Oc1ccc(N=Nc2ccc(cc2)C(O)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.033 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -2.88513	SlogP: 3.5058	Reactive groups: 0

Topological Properties
Globularity: 0.0920995	Sterimol/B1: 2.097	Sterimol/B2: 3.88367	Sterimol/B3: 4.04654
Sterimol/B4: 5.01813	Sterimol/L: 12.8337

Surface and Volume Properties
Accessible surface: 434.323	Positive charged surface: 222.48	Negative charged surface: 211.843	Volume: 216.375
Hydrophobic surface: 286.715	Hydrophilic surface: 147.608

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs01872208
IBS-ZINC03896282