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MMsINC code: MMs02413554

Type: Neutral
Formula: C₁₃H₁₉N₃O₆

SMILES:

O1C(CO)C(O)CC1N1C=C(N2CCOCC2)C(=O)NC1=O

InChI:

InChI=1/C13H19N3O6/c17-7-10-9(18)5-11(22-10)16-6-8(12(19)14-13(16)20)15-1-3-21-4-2-15/h6,9-11,17-18H,1-5,7H2,(H,14,19,20)/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.955 kcal/mol

Physical Properties
Molecular Weight: 313.31 g/mol	logS: -0.53088	SlogP: -1.82	Reactive groups: 0

Topological Properties
Globularity: 0.124439	Sterimol/B1: 3.92518	Sterimol/B2: 4.08296	Sterimol/B3: 4.23925
Sterimol/B4: 4.69146	Sterimol/L: 14.5788

Surface and Volume Properties
Accessible surface: 523.371	Positive charged surface: 406.364	Negative charged surface: 117.007	Volume: 272.625
Hydrophobic surface: 292.781	Hydrophilic surface: 230.59

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.