MMsINC Database Search


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MMsINC code: MMs03740398

Type: Neutral
Formula: C₁₃H₁₈N₄+2

SMILES:

[n+]1(ccccc1C)Cc1c[n+](C)c(nc1N)C

InChI:

InChI=1/C13H17N4/c1-10-6-4-5-7-17(10)9-12-8-16(3)11(2)15-13(12)14/h4-8,14H,9H2,1-3H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5858 kcal/mol

Physical Properties
Molecular Weight: 230.315 g/mol	logS: -0.87456	SlogP: 1.06654	Reactive groups: 0

Topological Properties
Globularity: 0.183356	Sterimol/B1: 2.35598	Sterimol/B2: 2.91029	Sterimol/B3: 5.19254
Sterimol/B4: 5.75679	Sterimol/L: 13.0867

Surface and Volume Properties
Accessible surface: 460.462	Positive charged surface: 341.136	Negative charged surface: 119.326	Volume: 240.125
Hydrophobic surface: 338.709	Hydrophilic surface: 121.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.