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MMsINC code: MMs00015756

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

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)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4743 kcal/mol

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

Topological Properties
Globularity: 0.00192364	Sterimol/B1: 2.097	Sterimol/B2: 2.24716	Sterimol/B3: 3.49722
Sterimol/B4: 6.32916	Sterimol/L: 14.5074

Surface and Volume Properties
Accessible surface: 455.652	Positive charged surface: 246.539	Negative charged surface: 209.113	Volume: 222.875
Hydrophobic surface: 320.328	Hydrophilic surface: 135.324

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

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Ions/Tautomers related molecules

MMs00015757
ACROSORGANICS-ZINC03861151