MMsINC Database Search


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

MMsINC code: MMs00484681

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C17H17N3O4/c1-12(21)18-16(11-13-5-3-2-4-6-13)17(22)19-14-7-9-15(10-8-14)20(23)24/h2-10,16H,11H2,1H3,(H,18,21)(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.902 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.3865	SlogP: 2.28067	Reactive groups: 0

Topological Properties
Globularity: 0.0326664	Sterimol/B1: 2.10317	Sterimol/B2: 2.90129	Sterimol/B3: 3.02468
Sterimol/B4: 8.46456	Sterimol/L: 17.6591

Surface and Volume Properties
Accessible surface: 572.813	Positive charged surface: 292.399	Negative charged surface: 280.413	Volume: 301.75
Hydrophobic surface: 425.865	Hydrophilic surface: 146.948

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.