MMsINC Database Search


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

MMsINC code: MMs00435118

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(\N=C(\N)/c1ncccc1)C(=O)c1ccc(cc1)CCC

InChI:

InChI=1/C16H17N3O2/c1-2-5-12-7-9-13(10-8-12)16(20)21-19-15(17)14-6-3-4-11-18-14/h3-4,6-11H,2,5H2,1H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.564 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -4.32737	SlogP: 2.51137	Reactive groups: 0

Topological Properties
Globularity: 0.0243762	Sterimol/B1: 2.47391	Sterimol/B2: 3.37066	Sterimol/B3: 4.27174
Sterimol/B4: 6.268	Sterimol/L: 16.069

Surface and Volume Properties
Accessible surface: 536.264	Positive charged surface: 341.412	Negative charged surface: 194.853	Volume: 277.25
Hydrophobic surface: 370.347	Hydrophilic surface: 165.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.