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MMsINC code: MMs01870883

Type: Ionized
Formula: C₁₃H₁₈N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C13H17N3O/c1-16(2)9-8-15-13(17)11-5-3-4-10-6-7-14-12(10)11/h3-7,14H,8-9H2,1-2H3,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7601 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -1.69441	SlogP: 0.0422	Reactive groups: 0

Topological Properties
Globularity: 0.050673	Sterimol/B1: 2.58876	Sterimol/B2: 3.66475	Sterimol/B3: 4.07835
Sterimol/B4: 6.01716	Sterimol/L: 14.9072

Surface and Volume Properties
Accessible surface: 480.589	Positive charged surface: 352.084	Negative charged surface: 122.848	Volume: 241.25
Hydrophobic surface: 346.467	Hydrophilic surface: 134.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01870882
IBS-ZINC03805439