MMsINC Database Search


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

MMsINC code: MMs02270041

Type: Neutral
Formula: C₆H₉N₃O

SMILES:

Oc1c(N)cc(N)cc1N

InChI:

InChI=1/C6H9N3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4207 kcal/mol

Physical Properties
Molecular Weight: 139.158 g/mol	logS: -0.18557	SlogP: 0.1388	Reactive groups: 0

Topological Properties
Globularity: 0.00895826	Sterimol/B1: 2.12336	Sterimol/B2: 2.17293	Sterimol/B3: 3.36089
Sterimol/B4: 5.76558	Sterimol/L: 9.25853

Surface and Volume Properties
Accessible surface: 312.694	Positive charged surface: 228.908	Negative charged surface: 83.7866	Volume: 129.625
Hydrophobic surface: 98.095	Hydrophilic surface: 214.599

Pharmacophoric Properties
Hydrogen bond donors: 4	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.