MMsINC Database Search


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

MMsINC code: MMs03168854

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

Oc1cc(N(CC)CC)ccc1N=Nc1ccccc1

InChI:

InChI=1/C16H19N3O/c1-3-19(4-2)14-10-11-15(16(20)12-14)18-17-13-8-6-5-7-9-13/h5-12,20H,3-4H2,1-2H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2143 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.49756	SlogP: 4.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0310329	Sterimol/B1: 2.13122	Sterimol/B2: 2.4683	Sterimol/B3: 4.27296
Sterimol/B4: 6.68312	Sterimol/L: 16.2674

Surface and Volume Properties
Accessible surface: 535.99	Positive charged surface: 338.974	Negative charged surface: 197.016	Volume: 278.125
Hydrophobic surface: 433.314	Hydrophilic surface: 102.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.