MMsINC Database Search


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

MMsINC code: MMs01350615

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O1CCOc2c1cc(cc2)\C=N\N=C\1/c2c(N(CC=C)C/1=O)cccc2

InChI:

InChI=1/C20H17N3O3/c1-2-9-23-16-6-4-3-5-15(16)19(20(23)24)22-21-13-14-7-8-17-18(12-14)26-11-10-25-17/h2-8,12-13H,1,9-11H2/b21-13+,22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.302 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.78247	SlogP: 2.8136	Reactive groups: 0

Topological Properties
Globularity: 0.0155745	Sterimol/B1: 2.097	Sterimol/B2: 2.4201	Sterimol/B3: 3.6015
Sterimol/B4: 9.47453	Sterimol/L: 18.4145

Surface and Volume Properties
Accessible surface: 623.724	Positive charged surface: 405.837	Negative charged surface: 217.887	Volume: 331.625
Hydrophobic surface: 474.977	Hydrophilic surface: 148.747

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.