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MMsINC code: MMs01947894

Type: Ionized
Formula: C₁₄H₁₆N₃O+

SMILES:

O=C(NCCc1[nH+]c[nH]c1)\C=C\c1ccccc1

InChI:

InChI=1/C14H15N3O/c18-14(7-6-12-4-2-1-3-5-12)16-9-8-13-10-15-11-17-13/h1-7,10-11H,8-9H2,(H,15,17)(H,16,18)/p+1/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6516 kcal/mol

Physical Properties
Molecular Weight: 242.302 g/mol	logS: -2.59895	SlogP: 1.20087	Reactive groups: 0

Topological Properties
Globularity: 0.0193547	Sterimol/B1: 2.47899	Sterimol/B2: 3.31175	Sterimol/B3: 3.46343
Sterimol/B4: 4.08864	Sterimol/L: 18.1475

Surface and Volume Properties
Accessible surface: 522.406	Positive charged surface: 381.626	Negative charged surface: 140.78	Volume: 249.625
Hydrophobic surface: 360.579	Hydrophilic surface: 161.827

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:

MMs01947893
IBS-ZINC05451138