MMsINC Database Search


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

MMsINC code: MMs00284221

Type: Neutral
Formula: C₁₇H₁₇N₃O₆

SMILES:

Oc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])\C=N\c1cc(ccc1O)C(CC)C

InChI:

InChI=1/C17H17N3O6/c1-3-10(2)11-4-5-16(21)14(7-11)18-9-12-6-13(19(23)24)8-15(17(12)22)20(25)26/h4-10,21-22H,3H2,1-2H3/b18-9+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.88 kcal/mol

Physical Properties
Molecular Weight: 359.338 g/mol	logS: -6.18576	SlogP: 4.1783	Reactive groups: 0

Topological Properties
Globularity: 0.0444857	Sterimol/B1: 2.96893	Sterimol/B2: 3.68367	Sterimol/B3: 4.0626
Sterimol/B4: 7.53667	Sterimol/L: 16.511

Surface and Volume Properties
Accessible surface: 599.088	Positive charged surface: 315.174	Negative charged surface: 283.913	Volume: 313.625
Hydrophobic surface: 315.024	Hydrophilic surface: 284.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.