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MMsINC code: MMs03459937

Type: Neutral
Formula: C₁₁H₁₅N₃O₆

SMILES:

O1C(C(=O)N)C(O)C(O)C1N1C=CC(=O)N(CC)C1=O

InChI:

InChI=1/C11H15N3O6/c1-2-13-5(15)3-4-14(11(13)19)10-7(17)6(16)8(20-10)9(12)18/h3-4,6-8,10,16-17H,2H2,1H3,(H2,12,18)/t6-,7+,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3154 kcal/mol

Physical Properties
Molecular Weight: 285.256 g/mol	logS: -0.57397	SlogP: -2.2838	Reactive groups: 0

Topological Properties
Globularity: 0.0820596	Sterimol/B1: 2.91934	Sterimol/B2: 3.33001	Sterimol/B3: 3.44061
Sterimol/B4: 5.35882	Sterimol/L: 14.4046

Surface and Volume Properties
Accessible surface: 469.769	Positive charged surface: 291.699	Negative charged surface: 178.071	Volume: 238.625
Hydrophobic surface: 198.399	Hydrophilic surface: 271.37

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs03459938
PUBCHEM-ZINC05956866