MMsINC Database Search


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

MMsINC code: MMs01892002

Type: Neutral
Formula: C₁₃H₁₈N₃+

SMILES:

[nH+]1c2c(cccc2)c(N)c(CC)c1N(C)C

InChI:

InChI=1/C13H17N3/c1-4-9-12(14)10-7-5-6-8-11(10)15-13(9)16(2)3/h5-8H,4H2,1-3H3,(H2,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7908 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -2.58427	SlogP: 1.86447	Reactive groups: 0

Topological Properties
Globularity: 0.105855	Sterimol/B1: 2.308	Sterimol/B2: 2.75626	Sterimol/B3: 4.27092
Sterimol/B4: 6.92355	Sterimol/L: 11.8518

Surface and Volume Properties
Accessible surface: 439.911	Positive charged surface: 328.832	Negative charged surface: 105.591	Volume: 233.5
Hydrophobic surface: 364.382	Hydrophilic surface: 75.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs01892003
IBS-ZINC04763707