MMsINC Database Search


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

MMsINC code: MMs02630793

Type: Neutral
Formula: C₁₁H₁₅N₃O₅

SMILES:

O1C(CO)C(OC(=O)C)CC1N1C=CC(=NC1=O)N

InChI:

InChI=1/C11H15N3O5/c1-6(16)18-7-4-10(19-8(7)5-15)14-3-2-9(12)13-11(14)17/h2-3,7-8,10,15H,4-5H2,1H3,(H2,12,13,17)/t7-,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9913 kcal/mol

Physical Properties
Molecular Weight: 269.257 g/mol	logS: -1.09479	SlogP: -0.6681	Reactive groups: 0

Topological Properties
Globularity: 0.0988218	Sterimol/B1: 2.11852	Sterimol/B2: 2.15189	Sterimol/B3: 4.81887
Sterimol/B4: 7.89389	Sterimol/L: 14.1943

Surface and Volume Properties
Accessible surface: 489.313	Positive charged surface: 323.513	Negative charged surface: 165.8	Volume: 235.25
Hydrophobic surface: 258.57	Hydrophilic surface: 230.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.