MMsINC Database Search


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

MMsINC code: MMs01031713

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(CC)c1cc(Nc2nnc(cc2)-c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C19H19N3O2/c1-3-24-17-6-4-5-15(13-17)20-19-12-11-18(21-22-19)14-7-9-16(23-2)10-8-14/h4-13H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.216 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.87429	SlogP: 4.2945	Reactive groups: 0

Topological Properties
Globularity: 0.0175611	Sterimol/B1: 2.02064	Sterimol/B2: 2.55712	Sterimol/B3: 3.52671
Sterimol/B4: 8.93664	Sterimol/L: 17.9385

Surface and Volume Properties
Accessible surface: 613.022	Positive charged surface: 387.708	Negative charged surface: 219.351	Volume: 316.75
Hydrophobic surface: 516.284	Hydrophilic surface: 96.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.