MMsINC Database Search


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MMsINC code: MMs02298414

Type: Ionized
Formula: C₁₃H₁₈N₃O₂+

SMILES:

O1CC[NH+](CC1)CCOc1cc(N)ccc1C#N

InChI:

InChI=1/C13H17N3O2/c14-10-11-1-2-12(15)9-13(11)18-8-5-16-3-6-17-7-4-16/h1-2,9H,3-8,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1175 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -1.67205	SlogP: -0.565616	Reactive groups: 0

Topological Properties
Globularity: 0.0905693	Sterimol/B1: 3.26196	Sterimol/B2: 3.34	Sterimol/B3: 3.85367
Sterimol/B4: 5.45965	Sterimol/L: 14.0192

Surface and Volume Properties
Accessible surface: 463.848	Positive charged surface: 364	Negative charged surface: 99.8487	Volume: 249.875
Hydrophobic surface: 321.007	Hydrophilic surface: 142.841

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:

MMs02298413
NCID-ZINC01661280