MMsINC Database Search


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

MMsINC code: MMs01562905

Type: Neutral
Formula: C₁₈H₁₇N₃O₆

SMILES:

O1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C18H17N3O6/c22-18(19-13-2-4-16-17(10-13)27-11-26-16)12-1-3-14(15(9-12)21(23)24)20-5-7-25-8-6-20/h1-4,9-10H,5-8,11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.587 kcal/mol

Physical Properties
Molecular Weight: 371.349 g/mol	logS: -4.31909	SlogP: 2.4124	Reactive groups: 0

Topological Properties
Globularity: 0.0402738	Sterimol/B1: 3.31389	Sterimol/B2: 3.52342	Sterimol/B3: 3.88407
Sterimol/B4: 6.3058	Sterimol/L: 18.4562

Surface and Volume Properties
Accessible surface: 585.31	Positive charged surface: 376.872	Negative charged surface: 208.438	Volume: 318.875
Hydrophobic surface: 405.799	Hydrophilic surface: 179.511

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

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.