MMsINC Database Search


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

MMsINC code: MMs00767455

Type: Neutral
Formula: C₁₇H₁₇N₃O₅

SMILES:

OC(=O)C(NCc1ccccc1)CC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H17N3O5/c21-16(19-13-7-4-8-14(9-13)20(24)25)10-15(17(22)23)18-11-12-5-2-1-3-6-12/h1-9,15,18H,10-11H2,(H,19,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1049 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -3.7898	SlogP: 2.4328	Reactive groups: 0

Topological Properties
Globularity: 0.0923856	Sterimol/B1: 2.43983	Sterimol/B2: 3.7516	Sterimol/B3: 4.74589
Sterimol/B4: 9.98638	Sterimol/L: 15.9664

Surface and Volume Properties
Accessible surface: 596.327	Positive charged surface: 317.657	Negative charged surface: 278.67	Volume: 310.25
Hydrophobic surface: 386.717	Hydrophilic surface: 209.61

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