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MMsINC code: MMs01871797

Type: Ionized
Formula: C₁₁H₁₈N₃O+

SMILES:

O=C(Nc1ccncc1)CCCCC[NH3+]

InChI:

InChI=1/C11H17N3O/c12-7-3-1-2-4-11(15)14-10-5-8-13-9-6-10/h5-6,8-9H,1-4,7,12H2,(H,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7889 kcal/mol

Physical Properties
Molecular Weight: 208.285 g/mol	logS: -0.48303	SlogP: 0.8224	Reactive groups: 0

Topological Properties
Globularity: 0.0153204	Sterimol/B1: 2.37997	Sterimol/B2: 2.38093	Sterimol/B3: 2.53948
Sterimol/B4: 5.11727	Sterimol/L: 16.7608

Surface and Volume Properties
Accessible surface: 471.499	Positive charged surface: 386.891	Negative charged surface: 84.6071	Volume: 219.375
Hydrophobic surface: 327.18	Hydrophilic surface: 144.319

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01871796
IBS-ZINC03882561