MMsINC Database Search


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

MMsINC code: MMs03449924

Type: Neutral
Formula: C₆H₇N₃O

SMILES:

O=NNc1ncccc1C

InChI:

InChI=1/C6H7N3O/c1-5-3-2-4-7-6(5)8-9-10/h2-4H,1H3,(H,7,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3546 kcal/mol

Physical Properties
Molecular Weight: 137.142 g/mol	logS: -0.7527	SlogP: 1.48332	Reactive groups: 0

Topological Properties
Globularity: 0.0254482	Sterimol/B1: 2.10109	Sterimol/B2: 2.28412	Sterimol/B3: 2.51196
Sterimol/B4: 5.94681	Sterimol/L: 10.1896

Surface and Volume Properties
Accessible surface: 310.351	Positive charged surface: 161.387	Negative charged surface: 148.965	Volume: 127.875
Hydrophobic surface: 273.665	Hydrophilic surface: 36.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.