MMsINC Database Search


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

MMsINC code: MMs00263034

Type: Neutral
Formula: C₁₇H₁₇N₃O₇

SMILES:

Oc1ccc([N+](=O)[O-])cc1C(C(C#N)C(OCC)=O)C(C#N)C(OCC)=O

InChI:

InChI=1/C17H17N3O7/c1-3-26-16(22)12(8-18)15(13(9-19)17(23)27-4-2)11-7-10(20(24)25)5-6-14(11)21/h5-7,12-13,15,21H,3-4H2,1-2H3/t12-,13+,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5998 kcal/mol

Physical Properties
Molecular Weight: 375.337 g/mol	logS: -3.46121	SlogP: 1.78977	Reactive groups: 0

Topological Properties
Globularity: 0.171699	Sterimol/B1: 2.28192	Sterimol/B2: 4.49837	Sterimol/B3: 5.07229
Sterimol/B4: 10.3908	Sterimol/L: 14.8122

Surface and Volume Properties
Accessible surface: 614.375	Positive charged surface: 341.917	Negative charged surface: 272.458	Volume: 327.125
Hydrophobic surface: 314.633	Hydrophilic surface: 299.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.