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MMsINC code: MMs02413301

Type: Neutral
Formula: C₁₃H₁₉N₃O₇

SMILES:

O1C(CO)C(O)C(O)C1N1C=C(N2CCOCC2)C(=O)NC1=O

InChI:

InChI=1/C13H19N3O7/c17-6-8-9(18)10(19)12(23-8)16-5-7(11(20)14-13(16)21)15-1-3-22-4-2-15/h5,8-10,12,17-19H,1-4,6H2,(H,14,20,21)/t8-,9+,10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.185 kcal/mol

Physical Properties
Molecular Weight: 329.309 g/mol	logS: -0.12657	SlogP: -2.8492	Reactive groups: 0

Topological Properties
Globularity: 0.280932	Sterimol/B1: 4.37232	Sterimol/B2: 4.39769	Sterimol/B3: 4.79046
Sterimol/B4: 5.11924	Sterimol/L: 11.3712

Surface and Volume Properties
Accessible surface: 503.613	Positive charged surface: 373.647	Negative charged surface: 129.967	Volume: 277.125
Hydrophobic surface: 224.287	Hydrophilic surface: 279.326

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules: no related molecules available.