MMsINC Database Search


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

MMsINC code: MMs00274129

Type: Ionized
Formula: C₁₁H₁₆N₃O+

SMILES:

O=C(Nc1ccccc1)N1CC[NH2+]CC1

InChI:

InChI=1/C11H15N3O/c15-11(14-8-6-12-7-9-14)13-10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0494 kcal/mol

Physical Properties
Molecular Weight: 206.269 g/mol	logS: -1.21359	SlogP: 0.0975	Reactive groups: 0

Topological Properties
Globularity: 0.0555173	Sterimol/B1: 2.92671	Sterimol/B2: 3.5388	Sterimol/B3: 3.66371
Sterimol/B4: 3.8522	Sterimol/L: 13.5724

Surface and Volume Properties
Accessible surface: 433.06	Positive charged surface: 322.527	Negative charged surface: 110.534	Volume: 210.125
Hydrophobic surface: 339.713	Hydrophilic surface: 93.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00274128
ASINEX-ZINC02509712