MMsINC Database Search


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

MMsINC code: MMs02199934

Type: Neutral
Formula: C₈H₁₀N₃O₂+

SMILES:

O=C(N)C[n+]1cc(ccc1)\C=N\O

InChI:

InChI=1/C8H9N3O2/c9-8(12)6-11-3-1-2-7(5-11)4-10-13/h1-5H,6H2,(H2-,9,12,13)/p+1/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.209 kcal/mol

Physical Properties
Molecular Weight: 180.187 g/mol	logS: -0.09625	SlogP: -0.4661	Reactive groups: 0

Topological Properties
Globularity: 0.0551154	Sterimol/B1: 2.53812	Sterimol/B2: 2.9751	Sterimol/B3: 3.25853
Sterimol/B4: 5.69619	Sterimol/L: 13.0958

Surface and Volume Properties
Accessible surface: 380.219	Positive charged surface: 268.608	Negative charged surface: 111.612	Volume: 168.5
Hydrophobic surface: 151.249	Hydrophilic surface: 228.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.