MMsINC Database Search


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

MMsINC code: MMs00461035

Type: Neutral
Formula: C₁₂H₂₂N₄O₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1OCCCCN=[N+]=[N-]

InChI:

InChI=1/C12H22N4O6/c1-7(18)15-9-11(20)10(19)8(6-17)22-12(9)21-5-3-2-4-14-16-13/h8-12,17,19-20H,2-6H2,1H3,(H,15,18)/t8-,9-,10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3329 kcal/mol

Physical Properties
Molecular Weight: 318.33 g/mol	logS: -0.04736	SlogP: -0.9628	Reactive groups: 1

Topological Properties
Globularity: 0.0488839	Sterimol/B1: 2.04552	Sterimol/B2: 2.96451	Sterimol/B3: 3.2295
Sterimol/B4: 10.8594	Sterimol/L: 16.3055

Surface and Volume Properties
Accessible surface: 581.003	Positive charged surface: 396.176	Negative charged surface: 184.827	Volume: 285.875
Hydrophobic surface: 315.138	Hydrophilic surface: 265.865

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.