MMsINC Database Search


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

MMsINC code: MMs02190968

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(CC)c1cc(ccc1O)\C=N\NC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N3O3/c1-2-25-18-9-13(7-8-17(18)23)11-21-22-19(24)10-14-12-20-16-6-4-3-5-15(14)16/h3-9,11-12,20,23H,2,10H2,1H3,(H,22,24)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7344 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.90516	SlogP: 2.96497	Reactive groups: 0

Topological Properties
Globularity: 0.0503814	Sterimol/B1: 2.98348	Sterimol/B2: 3.90064	Sterimol/B3: 4.83563
Sterimol/B4: 6.0999	Sterimol/L: 19.6787

Surface and Volume Properties
Accessible surface: 636.685	Positive charged surface: 409.848	Negative charged surface: 223.407	Volume: 326.75
Hydrophobic surface: 439.892	Hydrophilic surface: 196.793

Pharmacophoric Properties
Hydrogen bond donors: 3	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.