MMsINC Database Search


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

MMsINC code: MMs02022895

Type: Neutral
Formula: C₁₄H₁₉N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(N3CCOCC3)c2nc1

InChI:

InChI=1/C14H19N5O5/c20-5-8-10(21)11(22)14(24-8)19-7-17-9-12(15-6-16-13(9)19)18-1-3-23-4-2-18/h6-8,10-11,14,20-22H,1-5H2/t8-,10+,11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.064 kcal/mol

Physical Properties
Molecular Weight: 337.336 g/mol	logS: -1.46069	SlogP: -1.6301	Reactive groups: 0

Topological Properties
Globularity: 0.0646524	Sterimol/B1: 2.53959	Sterimol/B2: 2.64571	Sterimol/B3: 4.10922
Sterimol/B4: 7.18291	Sterimol/L: 15.5797

Surface and Volume Properties
Accessible surface: 540.958	Positive charged surface: 456.634	Negative charged surface: 84.3238	Volume: 290.5
Hydrophobic surface: 308.959	Hydrophilic surface: 231.999

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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.