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MMsINC code: MMs02486583

Type: Neutral
Formula: C₁₀H₁₅N₃O₆

SMILES:

O1C(CO)C(O)C(O)C(N)C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C10H15N3O6/c11-6-8(17)7(16)4(3-14)19-9(6)13-2-1-5(15)12-10(13)18/h1-2,4,6-9,14,16-17H,3,11H2,(H,12,15,18)/t4-,6-,7+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5394 kcal/mol

Physical Properties
Molecular Weight: 273.245 g/mol	logS: 0.43699	SlogP: -3.1818	Reactive groups: 0

Topological Properties
Globularity: 0.252791	Sterimol/B1: 2.29475	Sterimol/B2: 4.67773	Sterimol/B3: 4.89166
Sterimol/B4: 5.10905	Sterimol/L: 11.1048

Surface and Volume Properties
Accessible surface: 428.909	Positive charged surface: 295.659	Negative charged surface: 133.25	Volume: 221.375
Hydrophobic surface: 140.075	Hydrophilic surface: 288.834

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.