MMsINC Database Search


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MMsINC code: MMs02366404

Type: Neutral
Formula: C₁₃H₁₈N₃O+

SMILES:

O=C(N\N=C/C(=C\CC)/C)c1ccc[n+](c1)C

InChI:

InChI=1/C13H17N3O/c1-4-6-11(2)9-14-15-13(17)12-7-5-8-16(3)10-12/h5-10H,4H2,1-3H3/p+1/b11-6-,14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.751 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -1.74053	SlogP: 1.9422	Reactive groups: 0

Topological Properties
Globularity: 0.0352207	Sterimol/B1: 2.25839	Sterimol/B2: 3.97538	Sterimol/B3: 4.46456
Sterimol/B4: 4.69555	Sterimol/L: 16.0635

Surface and Volume Properties
Accessible surface: 480.387	Positive charged surface: 348.481	Negative charged surface: 131.906	Volume: 241.75
Hydrophobic surface: 316.366	Hydrophilic surface: 164.021

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

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Ions/Tautomers related molecules: no related molecules available.