MMsINC Database Search


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

MMsINC code: MMs03286299

Type: Neutral
Formula: C₁₂H₁₅N₃O₅

SMILES:

O1C(CO)C(O)C(O)C(O)C1n1c2ncccc2nc1

InChI:

InChI=1/C12H15N3O5/c16-4-7-8(17)9(18)10(19)12(20-7)15-5-14-6-2-1-3-13-11(6)15/h1-3,5,7-10,12,16-19H,4H2/t7-,8+,9+,10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2817 kcal/mol

Physical Properties
Molecular Weight: 281.268 g/mol	logS: -1.03956	SlogP: -1.5008	Reactive groups: 0

Topological Properties
Globularity: 0.106344	Sterimol/B1: 2.99428	Sterimol/B2: 3.77548	Sterimol/B3: 4.72544
Sterimol/B4: 4.91442	Sterimol/L: 13.5866

Surface and Volume Properties
Accessible surface: 480.067	Positive charged surface: 364.737	Negative charged surface: 115.329	Volume: 243.125
Hydrophobic surface: 280.154	Hydrophilic surface: 199.913

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.