MMsINC Database Search


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

MMsINC code: MMs03664225

Type: Neutral
Formula: C₈H₁₄N₄O₅

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)C)C1N=[N+]=[N-]

InChI:

InChI=1/C8H14N4O5/c1-3(14)10-5-7(16)6(15)4(2-13)17-8(5)11-12-9/h4-8,13,15-16H,2H2,1H3,(H,10,14)/t4-,5-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2088 kcal/mol

Physical Properties
Molecular Weight: 246.223 g/mol	logS: 0.49882	SlogP: -1.7596	Reactive groups: 1

Topological Properties
Globularity: 0.0909298	Sterimol/B1: 3.11144	Sterimol/B2: 3.30308	Sterimol/B3: 4.53483
Sterimol/B4: 5.74887	Sterimol/L: 12.834

Surface and Volume Properties
Accessible surface: 432.296	Positive charged surface: 265.194	Negative charged surface: 167.102	Volume: 204.625
Hydrophobic surface: 178.276	Hydrophilic surface: 254.02

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