MMsINC Database Search


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

MMsINC code: MMs03944755

Type: Neutral
Formula: C₁₆H₁₆N₃O+

SMILES:

O=C(NCCc1[nH+]c2c([nH]1)cccc2)c1ccccc1

InChI:

InChI=1/C16H15N3O/c20-16(12-6-2-1-3-7-12)17-11-10-15-18-13-8-4-5-9-14(13)19-15/h1-9H,10-11H2,(H,17,20)(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1481 kcal/mol

Physical Properties
Molecular Weight: 266.324 g/mol	logS: -3.58751	SlogP: 1.95447	Reactive groups: 0

Topological Properties
Globularity: 0.0464217	Sterimol/B1: 3.51429	Sterimol/B2: 3.95696	Sterimol/B3: 3.95826
Sterimol/B4: 4.21181	Sterimol/L: 18.0333

Surface and Volume Properties
Accessible surface: 534.064	Positive charged surface: 326.671	Negative charged surface: 207.393	Volume: 264.5
Hydrophobic surface: 420.007	Hydrophilic surface: 114.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.