MMsINC Database Search


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

MMsINC code: MMs02431288

Type: Neutral
Formula: C₉H₁₇N₃O₅

SMILES:

O1C(C)C(O)C(NC(=O)N(N=O)C)CC1OC

InChI:

InChI=1/C9H17N3O5/c1-5-8(13)6(4-7(16-3)17-5)10-9(14)12(2)11-15/h5-8,13H,4H2,1-3H3,(H,10,14)/t5-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8463 kcal/mol

Physical Properties
Molecular Weight: 247.251 g/mol	logS: -0.67897	SlogP: -0.18	Reactive groups: 0

Topological Properties
Globularity: 0.128947	Sterimol/B1: 1.969	Sterimol/B2: 2.55131	Sterimol/B3: 5.10569
Sterimol/B4: 5.86658	Sterimol/L: 13.3247

Surface and Volume Properties
Accessible surface: 457.421	Positive charged surface: 329.678	Negative charged surface: 127.743	Volume: 218.625
Hydrophobic surface: 338.424	Hydrophilic surface: 118.997

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.