MMsINC Database Search


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MMsINC code: MMs03780409

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

Oc1ccc(N=Nc2ccccc2C(O)=O)cc1C

InChI:

InChI=1/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4748 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -3.0456	SlogP: 3.81422	Reactive groups: 0

Topological Properties
Globularity: 0.00520237	Sterimol/B1: 2.11816	Sterimol/B2: 2.51122	Sterimol/B3: 3.4118
Sterimol/B4: 6.43895	Sterimol/L: 14.4862

Surface and Volume Properties
Accessible surface: 480.293	Positive charged surface: 276.685	Negative charged surface: 203.608	Volume: 238.25
Hydrophobic surface: 353.467	Hydrophilic surface: 126.826

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

MMs03780410
PUBCHEM-ZINC06522023