MMsINC Database Search


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

MMsINC code: MMs02847925

Type: Neutral
Formula: C₁₀H₁₂N₄O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=C(OC(=O)c2nc1)N

InChI:

InChI=1/C10H12N4O6/c11-10-13-7-4(9(18)20-10)12-2-14(7)8-6(17)5(16)3(1-15)19-8/h2-3,5-6,8,15-17H,1H2,(H2,11,13)/t3-,5+,6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8209 kcal/mol

Physical Properties
Molecular Weight: 284.228 g/mol	logS: -1.22147	SlogP: -2.2933	Reactive groups: 0

Topological Properties
Globularity: 0.084455	Sterimol/B1: 2.31715	Sterimol/B2: 3.13109	Sterimol/B3: 3.85165
Sterimol/B4: 6.26768	Sterimol/L: 13.5234

Surface and Volume Properties
Accessible surface: 467.448	Positive charged surface: 326.183	Negative charged surface: 141.264	Volume: 225.25
Hydrophobic surface: 147.298	Hydrophilic surface: 320.15

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02847926
PUBCHEM-ZINC02008794