MMsINC Database Search


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

MMsINC code: MMs03906456

Type: Neutral
Formula: C₁₃H₁₉N₆O₄+

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(NC=[N+](C)C)c2nc1

InChI:

InChI=1/C13H18N6O4/c1-18(2)5-17-11-8-12(15-4-14-11)19(6-16-8)13-10(22)9(21)7(3-20)23-13/h4-7,9-10,13,20-22H,3H2,1-2H3/p+1/t7-,9+,10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3027 kcal/mol

Physical Properties
Molecular Weight: 323.333 g/mol	logS: -1.30456	SlogP: -1.7544	Reactive groups: 0

Topological Properties
Globularity: 0.0378849	Sterimol/B1: 2.22619	Sterimol/B2: 3.25168	Sterimol/B3: 3.79758
Sterimol/B4: 6.99312	Sterimol/L: 17.4122

Surface and Volume Properties
Accessible surface: 566.712	Positive charged surface: 483.605	Negative charged surface: 83.1076	Volume: 287.75
Hydrophobic surface: 276.625	Hydrophilic surface: 290.087

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 2
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

MMs03906457
PUBCHEM-ZINC06933097