MMsINC Database Search


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MMsINC code: MMs01809139

Type: Neutral
Formula: C₁₃H₁₈N₅+

SMILES:

[N+](CC)(CC)=C(n1ncnc1)Nc1ccccc1

InChI:

InChI=1/C13H17N5/c1-3-17(4-2)13(18-11-14-10-15-18)16-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.167 kcal/mol

Physical Properties
Molecular Weight: 244.322 g/mol	logS: -2.54859	SlogP: 1.6466	Reactive groups: 0

Topological Properties
Globularity: 0.181649	Sterimol/B1: 2.37696	Sterimol/B2: 2.48733	Sterimol/B3: 5.79628
Sterimol/B4: 6.28036	Sterimol/L: 13.3292

Surface and Volume Properties
Accessible surface: 457.995	Positive charged surface: 322.985	Negative charged surface: 135.01	Volume: 248.5
Hydrophobic surface: 336.845	Hydrophilic surface: 121.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.