MMsINC Database Search


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

MMsINC code: MMs02794710

Type: Neutral
Formula: C₁₅H₁₇N₃

SMILES:

n1cnc(NC2CCCC2)cc1-c1ccccc1

InChI:

InChI=1/C15H17N3/c1-2-6-12(7-3-1)14-10-15(17-11-16-14)18-13-8-4-5-9-13/h1-3,6-7,10-11,13H,4-5,8-9H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1559 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -3.74656	SlogP: 3.4981	Reactive groups: 0

Topological Properties
Globularity: 0.0536578	Sterimol/B1: 2.96882	Sterimol/B2: 3.40867	Sterimol/B3: 3.551
Sterimol/B4: 7.54334	Sterimol/L: 14.7721

Surface and Volume Properties
Accessible surface: 484.747	Positive charged surface: 321.945	Negative charged surface: 157.267	Volume: 249
Hydrophobic surface: 397.137	Hydrophilic surface: 87.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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.