MMsINC Database Search


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

MMsINC code: MMs00465696

Type: Neutral
Formula: C₈H₉N₃O

SMILES:

OC(CN=[N+]=[N-])c1ccccc1

InChI:

InChI=1/C8H9N3O/c9-11-10-6-8(12)7-4-2-1-3-5-7/h1-5,8,12H,6H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6843 kcal/mol

Physical Properties
Molecular Weight: 163.18 g/mol	logS: -1.32202	SlogP: 2.1258	Reactive groups: 1

Topological Properties
Globularity: 0.0932852	Sterimol/B1: 2.41346	Sterimol/B2: 3.55354	Sterimol/B3: 3.59877
Sterimol/B4: 3.84686	Sterimol/L: 12.2327

Surface and Volume Properties
Accessible surface: 359.286	Positive charged surface: 170.227	Negative charged surface: 189.059	Volume: 155
Hydrophobic surface: 226.41	Hydrophilic surface: 132.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.