MMsINC Database Search


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

MMsINC code: MMs00257686

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(Nc1cc(ccc1)C)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C15H15N3O2/c1-10-5-3-7-12(9-10)17-14(19)15(20)18-13-8-4-6-11(2)16-13/h3-9H,1-2H3,(H,17,19)(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4724 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.42383	SlogP: 2.27564	Reactive groups: 0

Topological Properties
Globularity: 0.0164548	Sterimol/B1: 2.27232	Sterimol/B2: 2.8842	Sterimol/B3: 3.39092
Sterimol/B4: 5.67698	Sterimol/L: 16.9151

Surface and Volume Properties
Accessible surface: 522.593	Positive charged surface: 313.9	Negative charged surface: 208.693	Volume: 260.125
Hydrophobic surface: 415.332	Hydrophilic surface: 107.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.