MMsINC Database Search


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

MMsINC code: MMs03172449

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1ccc(N\N=C(/CC)\c2ccccc2)cc1

InChI:

InChI=1/C15H15N3O2/c1-2-15(12-6-4-3-5-7-12)17-16-13-8-10-14(11-9-13)18(19)20/h3-11,16H,2H2,1H3/b17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8167 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -4.30507	SlogP: 3.821	Reactive groups: 0

Topological Properties
Globularity: 0.0472114	Sterimol/B1: 2.21621	Sterimol/B2: 2.41183	Sterimol/B3: 3.87918
Sterimol/B4: 8.00469	Sterimol/L: 15.0425

Surface and Volume Properties
Accessible surface: 510.592	Positive charged surface: 258.052	Negative charged surface: 252.54	Volume: 260.75
Hydrophobic surface: 393.154	Hydrophilic surface: 117.438

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