MMsINC Database Search


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

MMsINC code: MMs02708077

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CNc1ccc(N(C)C)cc1

InChI:

InChI=1/C15H17N3O2/c1-17(2)14-9-5-13(6-10-14)16-11-12-3-7-15(8-4-12)18(19)20/h3-10,16H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3667 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.66688	SlogP: 3.5393	Reactive groups: 0

Topological Properties
Globularity: 0.043162	Sterimol/B1: 2.62549	Sterimol/B2: 3.6158	Sterimol/B3: 3.62092
Sterimol/B4: 4.75467	Sterimol/L: 17.5835

Surface and Volume Properties
Accessible surface: 526.718	Positive charged surface: 321.214	Negative charged surface: 205.504	Volume: 269.25
Hydrophobic surface: 426.963	Hydrophilic surface: 99.755

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.