MMsINC Database Search


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

MMsINC code: MMs01086469

Type: Neutral
Formula: C₈H₉N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)C(NC)=N

InChI:

InChI=1/C8H9N3O2/c1-10-8(9)6-2-4-7(5-3-6)11(12)13/h2-5H,1H3,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7928 kcal/mol

Physical Properties
Molecular Weight: 179.179 g/mol	logS: -2.522	SlogP: 1.13957	Reactive groups: 0

Topological Properties
Globularity: 0.00895237	Sterimol/B1: 2.37474	Sterimol/B2: 2.37537	Sterimol/B3: 3.32738
Sterimol/B4: 4.23181	Sterimol/L: 12.5342

Surface and Volume Properties
Accessible surface: 364.176	Positive charged surface: 197.678	Negative charged surface: 166.498	Volume: 162.5
Hydrophobic surface: 222.023	Hydrophilic surface: 142.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.