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MMsINC code: MMs01962290

Type: Ionized
Formula: C₁₃H₁₆N₃O+

SMILES:

O=C(NCCc1[nH+]c[nH]c1)Cc1ccccc1

InChI:

InChI=1/C13H15N3O/c17-13(8-11-4-2-1-3-5-11)15-7-6-12-9-14-10-16-12/h1-5,9-10H,6-8H2,(H,14,16)(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9179 kcal/mol

Physical Properties
Molecular Weight: 230.291 g/mol	logS: -2.1546	SlogP: 0.73014	Reactive groups: 0

Topological Properties
Globularity: 0.0659489	Sterimol/B1: 2.14334	Sterimol/B2: 3.76817	Sterimol/B3: 4.6873
Sterimol/B4: 5.02041	Sterimol/L: 14.3286

Surface and Volume Properties
Accessible surface: 473.997	Positive charged surface: 370.904	Negative charged surface: 103.094	Volume: 235.25
Hydrophobic surface: 356.769	Hydrophilic surface: 117.228

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

MMs01962289
IBS-ZINC06661908