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MMsINC code: MMs02419606

Type: Neutral
Formula: C₁₁H₁₇N₃O₆

SMILES:

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

InChI:

InChI=1/C11H17N3O6/c1-4-2-14(11(19)13-9(4)18)10-6(12)8(17)7(16)5(3-15)20-10/h2,5-8,10,15-17H,3,12H2,1H3,(H,13,18,19)/t5-,6-,7+,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0074 kcal/mol

Physical Properties
Molecular Weight: 287.272 g/mol	logS: 0.42004	SlogP: -2.7917	Reactive groups: 0

Topological Properties
Globularity: 0.222669	Sterimol/B1: 2.36595	Sterimol/B2: 3.83356	Sterimol/B3: 6.04257
Sterimol/B4: 6.10373	Sterimol/L: 12.3931

Surface and Volume Properties
Accessible surface: 479.374	Positive charged surface: 324.423	Negative charged surface: 154.951	Volume: 244.375
Hydrophobic surface: 188.256	Hydrophilic surface: 291.118

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.