MMsINC Database Search


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

MMsINC code: MMs00633563

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(C)c1cc(NC(=O)NCc2ncccc2)ccc1

InChI:

InChI=1/C15H15N3O2/c1-11(19)12-5-4-7-13(9-12)18-15(20)17-10-14-6-2-3-8-16-14/h2-9H,10H2,1H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6118 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.40314	SlogP: 2.8723	Reactive groups: 0

Topological Properties
Globularity: 0.0273968	Sterimol/B1: 2.66342	Sterimol/B2: 3.22529	Sterimol/B3: 3.34854
Sterimol/B4: 6.34802	Sterimol/L: 17.0432

Surface and Volume Properties
Accessible surface: 527.362	Positive charged surface: 327.587	Negative charged surface: 199.775	Volume: 261.5
Hydrophobic surface: 406.136	Hydrophilic surface: 121.226

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.