MMsINC Database Search


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MMsINC code: MMs03708369

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C16H14N2O5/c1-2-23-16(22)11-5-3-4-6-13(11)18-17-10-7-8-14(19)12(9-10)15(20)21/h3-9,19H,2H2,1H3,(H,20,21)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5891 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -3.59407	SlogP: 3.6825	Reactive groups: 0

Topological Properties
Globularity: 0.00629009	Sterimol/B1: 2.38187	Sterimol/B2: 2.3854	Sterimol/B3: 2.56075
Sterimol/B4: 8.81603	Sterimol/L: 16.3161

Surface and Volume Properties
Accessible surface: 562.976	Positive charged surface: 345.004	Negative charged surface: 217.971	Volume: 284
Hydrophobic surface: 382.268	Hydrophilic surface: 180.708

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

MMs03708370
PUBCHEM-ZINC06403760