MMsINC Database Search


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

MMsINC code: MMs02363001

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(N)c1ccccc1NC(=O)Nc1c(cccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8239 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.82511	SlogP: 3.04634	Reactive groups: 0

Topological Properties
Globularity: 0.117477	Sterimol/B1: 2.35289	Sterimol/B2: 2.46553	Sterimol/B3: 5.32881
Sterimol/B4: 6.27587	Sterimol/L: 14.3455

Surface and Volume Properties
Accessible surface: 511.581	Positive charged surface: 309.872	Negative charged surface: 201.71	Volume: 273.5
Hydrophobic surface: 388.226	Hydrophilic surface: 123.355

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.