MMsINC Database Search


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

MMsINC code: MMs02163994

Type: Neutral
Formula: C₈H₉N₃O₃

SMILES:

O(C(=O)c1ccc(nc1)N\C=N\O)C

InChI:

InChI=1/C8H9N3O3/c1-14-8(12)6-2-3-7(9-4-6)10-5-11-13/h2-5,13H,1H3,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3187 kcal/mol

Physical Properties
Molecular Weight: 195.178 g/mol	logS: -0.73332	SlogP: 0.6976	Reactive groups: 0

Topological Properties
Globularity: 0.00717715	Sterimol/B1: 2.355	Sterimol/B2: 2.3939	Sterimol/B3: 3.6945
Sterimol/B4: 5.39369	Sterimol/L: 12.8464

Surface and Volume Properties
Accessible surface: 400.137	Positive charged surface: 299.632	Negative charged surface: 100.505	Volume: 175.125
Hydrophobic surface: 225.837	Hydrophilic surface: 174.3

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.