MMsINC Database Search


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

MMsINC code: MMs02359264

Type: Neutral
Formula: C₇H₁₀N₃O+

SMILES:

O\N=C(\N)/c1cc[n+](cc1)C

InChI:

InChI=1/C7H9N3O/c1-10-4-2-6(3-5-10)7(8)9-11/h2-5H,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6951 kcal/mol

Physical Properties
Molecular Weight: 152.177 g/mol	logS: -0.0637	SlogP: -0.0352	Reactive groups: 0

Topological Properties
Globularity: 0.01022	Sterimol/B1: 2.10227	Sterimol/B2: 2.51318	Sterimol/B3: 3.50033
Sterimol/B4: 3.7817	Sterimol/L: 11.5346

Surface and Volume Properties
Accessible surface: 346.681	Positive charged surface: 269.846	Negative charged surface: 76.8353	Volume: 149.25
Hydrophobic surface: 154.229	Hydrophilic surface: 192.452

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