MMsINC Database Search


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

MMsINC code: MMs03331520

Type: Ionized
Formula: C₂₁H₁₄N₃O₆-

SMILES:

O=C(N=NC(=O)c1cc(N(O)O)ccc1)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H15N3O6/c25-19(13-6-5-7-14(12-13)24(29)30)22-23-20(26)17-10-3-1-8-15(17)16-9-2-4-11-18(16)21(27)28/h1-12,29-30H,(H,27,28)/p-1/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.794 kcal/mol

Physical Properties
Molecular Weight: 404.358 g/mol	logS: -5.92427	SlogP: 2.7347	Reactive groups: 0

Topological Properties
Globularity: 0.0963115	Sterimol/B1: 3.56482	Sterimol/B2: 3.57518	Sterimol/B3: 5.70082
Sterimol/B4: 8.16106	Sterimol/L: 16.0891

Surface and Volume Properties
Accessible surface: 619.637	Positive charged surface: 295.46	Negative charged surface: 323.652	Volume: 355.625
Hydrophobic surface: 382.842	Hydrophilic surface: 236.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs03331519
PUBCHEM-ZINC05637026