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MMsINC code: MMs03205275

Type: Neutral
Formula: C₁₁H₁₆N₄O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2NCC(O)NC(=O)c2nc1

InChI:

InChI=1/C11H16N4O6/c16-2-4-7(18)8(19)11(21-4)15-3-13-6-9(15)12-1-5(17)14-10(6)20/h3-5,7-8,11-12,16-19H,1-2H2,(H,14,20)/t4-,5+,7-,8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.794 kcal/mol

Physical Properties
Molecular Weight: 300.271 g/mol	logS: 0.3185	SlogP: -2.9362	Reactive groups: 0

Topological Properties
Globularity: 0.0514458	Sterimol/B1: 2.42856	Sterimol/B2: 2.8332	Sterimol/B3: 3.38294
Sterimol/B4: 6.34534	Sterimol/L: 14.6309

Surface and Volume Properties
Accessible surface: 485.039	Positive charged surface: 359.267	Negative charged surface: 125.772	Volume: 249.25
Hydrophobic surface: 193.289	Hydrophilic surface: 291.75

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03205276
PUBCHEM-ZINC05117708