MMsINC Database Search


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

MMsINC code: MMs00613054

Type: Neutral
Formula: C₁₅H₁₇N₃

SMILES:

n1cnc(N2CCCCC2)cc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8823 kcal/mol

Physical Properties
Molecular Weight: 239.322 g/mol	logS: -3.67574	SlogP: 3.1339	Reactive groups: 0

Topological Properties
Globularity: 0.0292246	Sterimol/B1: 3.09965	Sterimol/B2: 3.14601	Sterimol/B3: 3.28293
Sterimol/B4: 6.43681	Sterimol/L: 14.8019

Surface and Volume Properties
Accessible surface: 479.669	Positive charged surface: 333.058	Negative charged surface: 141.076	Volume: 248.625
Hydrophobic surface: 409.206	Hydrophilic surface: 70.463

Pharmacophoric Properties
Hydrogen bond donors: 0	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.