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MMsINC code: MMs01792051

Type: Neutral
Formula: C₁₁H₁₈N₃O₆+

SMILES:

O1C(CO)C(O)C(O)C1[n+]1c[nH]c(C(OCC)=O)c1N

InChI:

InChI=1/C11H17N3O6/c1-2-19-11(18)6-9(12)14(4-13-6)10-8(17)7(16)5(3-15)20-10/h4-5,7-8,10,15-17H,2-3H2,1H3,(H2,12,18)/p+1/t5-,7-,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2966 kcal/mol

Physical Properties
Molecular Weight: 288.28 g/mol	logS: -0.31731	SlogP: -2.2319	Reactive groups: 0

Topological Properties
Globularity: 0.0437673	Sterimol/B1: 2.7818	Sterimol/B2: 3.40708	Sterimol/B3: 3.44016
Sterimol/B4: 5.29946	Sterimol/L: 16.2624

Surface and Volume Properties
Accessible surface: 517.138	Positive charged surface: 411.094	Negative charged surface: 106.044	Volume: 251.75
Hydrophobic surface: 213.023	Hydrophilic surface: 304.115

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 3
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

MMs01792052
IBS-ZINC02128547