MMsINC Database Search


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

MMsINC code: MMs03104712

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

Oc1ccccc1\C=N\NC(=O)CNC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H17N3O3/c24-18-11-4-2-7-15(18)12-22-23-19(25)13-21-20(26)17-10-5-8-14-6-1-3-9-16(14)17/h1-12,24H,13H2,(H,21,26)(H,23,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.651 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -5.22665	SlogP: 2.4255	Reactive groups: 0

Topological Properties
Globularity: 0.00203015	Sterimol/B1: 2.12492	Sterimol/B2: 2.67724	Sterimol/B3: 3.47641
Sterimol/B4: 6.08567	Sterimol/L: 20.9312

Surface and Volume Properties
Accessible surface: 625.691	Positive charged surface: 361.002	Negative charged surface: 253.618	Volume: 327.875
Hydrophobic surface: 475.137	Hydrophilic surface: 150.554

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.