MMsINC Database Search


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

MMsINC code: MMs02175459

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

N#Cc1ccc(cc1)CN1CCN(CC1)C

InChI:

InChI=1/C13H17N3/c1-15-6-8-16(9-7-15)11-13-4-2-12(10-14)3-5-13/h2-5H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5543 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -1.65399	SlogP: 1.57208	Reactive groups: 0

Topological Properties
Globularity: 0.109712	Sterimol/B1: 2.58663	Sterimol/B2: 2.97016	Sterimol/B3: 4.04421
Sterimol/B4: 5.22278	Sterimol/L: 14.9726

Surface and Volume Properties
Accessible surface: 450.06	Positive charged surface: 338.782	Negative charged surface: 111.278	Volume: 228.25
Hydrophobic surface: 360.934	Hydrophilic surface: 89.126

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02175460
MAYBRIDGE-ZINC05177715