MMsINC Database Search


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MMsINC code: MMs03480409

Type: Ionized
Formula: C₁₆H₁₀N₃O₅-

SMILES:

Oc1[nH]c2c(cc(cc2)C(=O)[O-])c1N=NC(=O)c1cc(O)ccc1

InChI:

InChI=1/C16H11N3O5/c20-10-3-1-2-8(6-10)14(21)19-18-13-11-7-9(16(23)24)4-5-12(11)17-15(13)22/h1-7,17,20,22H,(H,23,24)/p-1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4482 kcal/mol

Physical Properties
Molecular Weight: 324.272 g/mol	logS: -3.71614	SlogP: 1.8667	Reactive groups: 0

Topological Properties
Globularity: 0.0255074	Sterimol/B1: 2.097	Sterimol/B2: 3.66015	Sterimol/B3: 4.26155
Sterimol/B4: 7.40066	Sterimol/L: 15.5469

Surface and Volume Properties
Accessible surface: 532.085	Positive charged surface: 237.391	Negative charged surface: 289.585	Volume: 278.125
Hydrophobic surface: 281.601	Hydrophilic surface: 250.484

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs03480408
PUBCHEM-ZINC05996402