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MMsINC code: MMs03482897

Type: Neutral
Formula: C₁₆H₁₁N₃O₄

SMILES:

Oc1[nH]c2c(cc(cc2)C(O)=O)c1N=NC(=O)c1ccccc1

InChI:

InChI=1/C16H11N3O4/c20-14(9-4-2-1-3-5-9)19-18-13-11-8-10(16(22)23)6-7-12(11)17-15(13)21/h1-8,17,21H,(H,22,23)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4033 kcal/mol

Physical Properties
Molecular Weight: 309.281 g/mol	logS: -3.81764	SlogP: 3.4958	Reactive groups: 0

Topological Properties
Globularity: 0.00099862	Sterimol/B1: 2.13334	Sterimol/B2: 2.13374	Sterimol/B3: 4.7225
Sterimol/B4: 4.78257	Sterimol/L: 17.4811

Surface and Volume Properties
Accessible surface: 533.915	Positive charged surface: 269.408	Negative charged surface: 258.631	Volume: 269.5
Hydrophobic surface: 330.779	Hydrophilic surface: 203.136

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03482898
PUBCHEM-ZINC05998867