MMsINC Database Search


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

MMsINC code: MMs03662037

Type: Ionized
Formula: C₁₃H₁₈N₃+

SMILES:

[NH2+](Cc1cn[nH]c1-c1ccccc1)CCC

InChI:

InChI=1/C13H17N3/c1-2-8-14-9-12-10-15-16-13(12)11-6-4-3-5-7-11/h3-7,10,14H,2,8-9H2,1H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7198 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -2.46119	SlogP: 1.8165	Reactive groups: 0

Topological Properties
Globularity: 0.158365	Sterimol/B1: 3.29338	Sterimol/B2: 4.05636	Sterimol/B3: 4.78649
Sterimol/B4: 6.64253	Sterimol/L: 11.9405

Surface and Volume Properties
Accessible surface: 468.013	Positive charged surface: 335.848	Negative charged surface: 132.165	Volume: 236.25
Hydrophobic surface: 363.297	Hydrophilic surface: 104.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03662036
PUBCHEM-ZINC06294259