MMsINC Database Search


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

MMsINC code: MMs01736223

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O1CCN(CC1)C(=O)\C(=C/c1ccc(OCC(=O)N)cc1)\C#N

InChI:

InChI=1/C16H17N3O4/c17-10-13(16(21)19-5-7-22-8-6-19)9-12-1-3-14(4-2-12)23-11-15(18)20/h1-4,9H,5-8,11H2,(H2,18,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7382 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -2.93822	SlogP: 0.316484	Reactive groups: 0

Topological Properties
Globularity: 0.122452	Sterimol/B1: 2.64589	Sterimol/B2: 4.1666	Sterimol/B3: 5.68921
Sterimol/B4: 6.31582	Sterimol/L: 15.442

Surface and Volume Properties
Accessible surface: 552.139	Positive charged surface: 365.231	Negative charged surface: 186.908	Volume: 291.875
Hydrophobic surface: 320.695	Hydrophilic surface: 231.444

Pharmacophoric Properties
Hydrogen bond donors: 1	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.