MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03480789

Type: Neutral
Formula: C₁₆H₁₁N₃O₅

SMILES:

Oc1[nH]c2c(cc(cc2)C(O)=O)c1N=NC(=O)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.821 kcal/mol

Physical Properties
Molecular Weight: 325.28 g/mol	logS: -3.45569	SlogP: 3.2014	Reactive groups: 0

Topological Properties
Globularity: 0.00181852	Sterimol/B1: 2.16902	Sterimol/B2: 2.1692	Sterimol/B3: 3.01173
Sterimol/B4: 6.4734	Sterimol/L: 18.0594

Surface and Volume Properties
Accessible surface: 543.596	Positive charged surface: 284.51	Negative charged surface: 253.782	Volume: 277.125
Hydrophobic surface: 290.186	Hydrophilic surface: 253.41

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03480790
PUBCHEM-ZINC05996776