MMsINC Database Search


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MMsINC code: MMs00434248

Type: Ionized
Formula: C₁₇H₁₁N₂O₅-

SMILES:

O1c2c(ccc(O)c2N=Nc2ccc(cc2)C(=O)[O-])C(=CC1=O)C

InChI:

InChI=1/C17H12N2O5/c1-9-8-14(21)24-16-12(9)6-7-13(20)15(16)19-18-11-4-2-10(3-5-11)17(22)23/h2-8,20H,1H3,(H,22,23)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6386 kcal/mol

Physical Properties
Molecular Weight: 323.284 g/mol	logS: -4.8621	SlogP: 2.4934	Reactive groups: 0

Topological Properties
Globularity: 0.00958661	Sterimol/B1: 2.39391	Sterimol/B2: 2.80651	Sterimol/B3: 4.84263
Sterimol/B4: 5.67276	Sterimol/L: 17.0935

Surface and Volume Properties
Accessible surface: 534.322	Positive charged surface: 249.684	Negative charged surface: 284.638	Volume: 283.125
Hydrophobic surface: 352.849	Hydrophilic surface: 181.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00434247
ASINEX-ZINC05006746