MMsINC Database Search


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MMsINC code: MMs03760254

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

O(C)c1cc(N=Nc2ccccc2C(O)=O)c(O)cc1

InChI:

InChI=1/C14H12N2O4/c1-20-9-6-7-13(17)12(8-9)16-15-11-5-3-2-4-10(11)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)=77.469 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -2.93551	SlogP: 3.5144	Reactive groups: 0

Topological Properties
Globularity: 0.00527796	Sterimol/B1: 2.36176	Sterimol/B2: 2.38784	Sterimol/B3: 3.71011
Sterimol/B4: 6.90628	Sterimol/L: 14.6757

Surface and Volume Properties
Accessible surface: 497.43	Positive charged surface: 309.948	Negative charged surface: 187.481	Volume: 246.125
Hydrophobic surface: 356.439	Hydrophilic surface: 140.991

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs03760255
PUBCHEM-ZINC06483982