MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03571074

Type: Tautomer
Formula: C₁₃H₁₅N₃O₆

SMILES:

O1C(=O)C(\C=N/C(Cc2[nH]cnc2)C(O)=O)C(OC1(C)C)=O

InChI:

InChI=1/C13H15N3O6/c1-13(2)21-11(19)8(12(20)22-13)5-15-9(10(17)18)3-7-4-14-6-16-7/h4-6,8-9H,3H2,1-2H3,(H,14,16)(H,17,18)/b15-5-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1088 kcal/mol

Physical Properties
Molecular Weight: 309.278 g/mol	logS: -1.73225	SlogP: -0.07153	Reactive groups: 0

Topological Properties
Globularity: 0.141176	Sterimol/B1: 2.11581	Sterimol/B2: 4.99402	Sterimol/B3: 5.04402
Sterimol/B4: 5.7428	Sterimol/L: 12.2978

Surface and Volume Properties
Accessible surface: 499.968	Positive charged surface: 320.841	Negative charged surface: 179.128	Volume: 264.125
Hydrophobic surface: 240.592	Hydrophilic surface: 259.376

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03571073
PUBCHEM-ZINC06159959