MMsINC Database Search


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

MMsINC code: MMs00018401

Type: Neutral
Formula: C₁₃H₉N₃O₅

SMILES:

Oc1ccc(N=Nc2cc([N+](=O)[O-])ccc2)cc1C(O)=O

InChI:

InChI=1/C13H9N3O5/c17-12-5-4-9(7-11(12)13(18)19)15-14-8-2-1-3-10(6-8)16(20)21/h1-7,17H,(H,18,19)/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.851 kcal/mol

Physical Properties
Molecular Weight: 287.231 g/mol	logS: -3.67536	SlogP: 3.414	Reactive groups: 0

Topological Properties
Globularity: 0.0792191	Sterimol/B1: 2.17226	Sterimol/B2: 3.39506	Sterimol/B3: 4.50305
Sterimol/B4: 4.9559	Sterimol/L: 14.7839

Surface and Volume Properties
Accessible surface: 463.61	Positive charged surface: 205.111	Negative charged surface: 258.499	Volume: 234.375
Hydrophobic surface: 247.532	Hydrophilic surface: 216.078

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

MMs00018402
ACROSORGANICS-ZINC04571271