MMsINC Database Search


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

MMsINC code: MMs00819664

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3407 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.20548	SlogP: 1.79619	Reactive groups: 0

Topological Properties
Globularity: 0.0380325	Sterimol/B1: 3.00887	Sterimol/B2: 3.61714	Sterimol/B3: 3.61839
Sterimol/B4: 5.42485	Sterimol/L: 17.7777

Surface and Volume Properties
Accessible surface: 532.392	Positive charged surface: 353.18	Negative charged surface: 179.212	Volume: 260.125
Hydrophobic surface: 416.93	Hydrophilic surface: 115.462

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.